Payload ID	PAY0QKKBI
Name	CL202203715A1 P34
Synonyms	CL202203715A1 P34    Click to Show/Hide
Structure
	3D MOL			2D MOL
Formula	C42H62N6O8S
Isosmiles	CC(C)(C[C@@H](NC(C1=CSC([C@@H](C[C@@H](N(OCCC#C)C([C@@H](NC([C@H]2CCCCN2C)=O)[C@H](CC)C)=O)C(C)C)OC(C)=O)=N1)=O)CC3=CC=C(N)C=C3)C(O)=O
InChI	InChI=1S/C42H62N6O8S/c1-10-12-21-55-48(40(52)36(27(5)11-2)46-38(51)33-15-13-14-20-47(33)9)34(26(3)4)23-35(56-28(6)49)39-45-32(25-57-39)37(50)44-31(24-42(7,8)41(53)54)22-29-16-18-30(43)19-17-29/h1,16-19,25-27,31,33-36H,11-15,20-24,43H2,2-9H3,(H,44,50)(H,46,51)(H,53,54)/t27-,31-,33+,34+,35+,36-/m0/s1
InChIKey	GIYRKFNOYSTGBH-BUBMRPLUSA-N
Pharmaceutical Properties	Molecule Weight		811.059	Polar area		193.49
	Complexity		1639.643705	xlogp Value		5.3849
	Heavy Count		57	Rot Bonds		21
	Hbond acc		11	Hbond Donor		4

Experiment 1 Reporting the Activity Date of This ADC					[1]
Efficacy Data	Half Maximal Effective Concentration (EC50)	0.016 nM	Positive HER2 expression (HER2+++/++)
Method Description	The anti-proliferation test was carried out with SK-BR-3 human breast cancer cell line. Cells were grown in McCoy's 5a medium supplemented with 34% FBS,penicillin/streptomycin and L-glutamine.
In Vitro Model	Breast adenocarcinoma	SK-BR-3 cells		CVCL_0033

Experiment 1 Reporting the Activity Date of This ADC					[1]
Efficacy Data	Half Maximal Effective Concentration (EC50)	0.023 nM	Positive HER2 expression (HER2+++/++)
Method Description	The anti-proliferation test was carried out with SK-BR-3 human breast cancer cell line. Cells were grown in McCoy's 5a medium supplemented with 10% FBS,penicillin/streptomycin and L-glutamine.
In Vitro Model	Breast adenocarcinoma	SK-BR-3 cells		CVCL_0033

Experiment 1 Reporting the Activity Date of This ADC					[1]
Efficacy Data	Half Maximal Effective Concentration (EC50)	0.023 nM	Positive HER2 expression (HER2+++/++)
Method Description	The anti-proliferation test was carried out with SK-BR-3 human breast cancer cell line. Cells were grown in McCoy's 5a medium supplemented with 42% FBS,penicillin/streptomycin and L-glutamine.
In Vitro Model	Breast adenocarcinoma	SK-BR-3 cells		CVCL_0033

Experiment 1 Reporting the Activity Date of This ADC					[1]
Efficacy Data	Half Maximal Effective Concentration (EC50)	0.029 nM	Positive HER2 expression (HER2+++/++)
Method Description	The anti-proliferation test was carried out with SK-BR-3 human breast cancer cell line. Cells were grown in McCoy's 5a medium supplemented with 40% FBS,penicillin/streptomycin and L-glutamine.
In Vitro Model	Breast adenocarcinoma	SK-BR-3 cells		CVCL_0033

Experiment 1 Reporting the Activity Date of This ADC					[1]
Efficacy Data	Half Maximal Effective Concentration (EC50)	0.036 nM	Positive HER2 expression (HER2+++/++)
Method Description	The anti-proliferation test was carried out with SK-BR-3 human breast cancer cell line. Cells were grown in McCoy's 5a medium supplemented with 13% FBS,penicillin/streptomycin and L-glutamine.
In Vitro Model	Breast adenocarcinoma	SK-BR-3 cells		CVCL_0033

Experiment 1 Reporting the Activity Date of This ADC					[1]
Efficacy Data	Half Maximal Effective Concentration (EC50)	0.04 nM	Positive HER2 expression (HER2+++/++)
Method Description	The anti-proliferation test was carried out with SK-BR-3 human breast cancer cell line. Cells were grown in McCoy's 5a medium supplemented with 12% FBS,penicillin/streptomycin and L-glutamine.
In Vitro Model	Breast adenocarcinoma	SK-BR-3 cells		CVCL_0033

Experiment 1 Reporting the Activity Date of This ADC					[1]
Efficacy Data	Half Maximal Effective Concentration (EC50)	0.04 nM	Positive HER2 expression (HER2+++/++)
Method Description	The anti-proliferation test was carried out with SK-BR-3 human breast cancer cell line. Cells were grown in McCoy's 5a medium supplemented with 41% FBS,penicillin/streptomycin and L-glutamine.
In Vitro Model	Breast adenocarcinoma	SK-BR-3 cells		CVCL_0033

Experiment 1 Reporting the Activity Date of This ADC					[1]
Efficacy Data	Half Maximal Effective Concentration (EC50)	0.064 nM	Positive HER2 expression (HER2+++/++)
Method Description	The anti-proliferation test was carried out with SK-BR-3 human breast cancer cell line. Cells were grown in McCoy's 5a medium supplemented with 32% FBS,penicillin/streptomycin and L-glutamine.
In Vitro Model	Breast adenocarcinoma	SK-BR-3 cells		CVCL_0033

Experiment 1 Reporting the Activity Date of This ADC					[1]
Efficacy Data	Half Maximal Effective Concentration (EC50)	0.065 nM	Positive HER2 expression (HER2+++/++)
Method Description	The anti-proliferation test was carried out with SK-BR-3 human breast cancer cell line. Cells were grown in McCoy's 5a medium supplemented with 14% FBS,penicillin/streptomycin and L-glutamine.
In Vitro Model	Breast adenocarcinoma	SK-BR-3 cells		CVCL_0033

Experiment 1 Reporting the Activity Date of This ADC					[1]
Efficacy Data	Half Maximal Effective Concentration (EC50)	0.078 nM	Positive HER2 expression (HER2+++/++)
Method Description	The anti-proliferation test was carried out with SK-BR-3 human breast cancer cell line. Cells were grown in McCoy's 5a medium supplemented with 39% FBS,penicillin/streptomycin and L-glutamine.
In Vitro Model	Breast adenocarcinoma	SK-BR-3 cells		CVCL_0033

Experiment 1 Reporting the Activity Date of This ADC					[1]
Efficacy Data	Half Maximal Effective Concentration (EC50)	0.087 nM	Positive HER2 expression (HER2+++/++)
Method Description	The anti-proliferation test was carried out with SK-BR-3 human breast cancer cell line. Cells were grown in McCoy's 5a medium supplemented with 36% FBS,penicillin/streptomycin and L-glutamine.
In Vitro Model	Breast adenocarcinoma	SK-BR-3 cells		CVCL_0033

Experiment 1 Reporting the Activity Date of This ADC					[1]
Efficacy Data	Half Maximal Effective Concentration (EC50)	0.09 nM	Positive HER2 expression (HER2+++/++)
Method Description	The anti-proliferation test was carried out with SK-BR-3 human breast cancer cell line. Cells were grown in McCoy's 5a medium supplemented with 11% FBS,penicillin/streptomycin and L-glutamine.
In Vitro Model	Breast adenocarcinoma	SK-BR-3 cells		CVCL_0033

Experiment 1 Reporting the Activity Date of This ADC					[1]
Efficacy Data	Half Maximal Effective Concentration (EC50)	0.098 nM	Positive HER2 expression (HER2+++/++)
Method Description	The anti-proliferation test was carried out with SK-BR-3 human breast cancer cell line. Cells were grown in McCoy's 5a medium supplemented with 38% FBS,penicillin/streptomycin and L-glutamine.
In Vitro Model	Breast adenocarcinoma	SK-BR-3 cells		CVCL_0033

Experiment 1 Reporting the Activity Date of This ADC					[1]
Efficacy Data	Half Maximal Effective Concentration (EC50)	3.282 nM	Positive HER2 expression (HER2+++/++)
Method Description	The anti-proliferation test was carried out with SK-BR-3 human breast cancer cell line. Cells were grown in McCoy's 5a medium supplemented with 37% FBS,penicillin/streptomycin and L-glutamine.
In Vitro Model	Breast adenocarcinoma	SK-BR-3 cells		CVCL_0033

Experiment 1 Reporting the Activity Date of This ADC					[1]
Efficacy Data	Half Maximal Effective Concentration (EC50)	23.401 nM	Positive HER2 expression (HER2+++/++)
Method Description	The anti-proliferation test was carried out with SK-BR-3 human breast cancer cell line. Cells were grown in McCoy's 5a medium supplemented with 33% FBS,penicillin/streptomycin and L-glutamine.
In Vitro Model	Breast adenocarcinoma	SK-BR-3 cells		CVCL_0033

Experiment 1 Reporting the Activity Date of This ADC					[1]
Efficacy Data	Half Maximal Effective Concentration (EC50)	80.211 nM	Positive HER2 expression (HER2+++/++)
Method Description	The anti-proliferation test was carried out with SK-BR-3 human breast cancer cell line. Cells were grown in McCoy's 5a medium supplemented with 35% FBS,penicillin/streptomycin and L-glutamine.
In Vitro Model	Breast adenocarcinoma	SK-BR-3 cells		CVCL_0033

Ref 1	Tubulysins and protein-tubulysin conjugates