Compound Detail

CHEMBL5086468

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Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NCC2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)C2)C(C)(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5086468
Phase	Preclinical
Structure Type	MOL
InChI Key	CWIUDSZQDVZITQ-AAWIYDMSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1600.5

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C80H102ClF3N10O11S4
MW	1600.47

Activity Summary

IC50 4 meas. best 7.63

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RS4-11 CHEMBL2366159	IC50	7.63	6.975	23.3	2
MOLT-4 CHEMBL614177	IC50	7.49	7.49	32.1	1
Platelet CHEMBL4296519	IC50	5.54	5.54	2900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RS4-11	IC50	=	23.3	nM	7.63	Cytotoxicity against human RS4-11 cells assessed as reduction in cell viability ...	34533954
MOLT-4	IC50	=	32.1	nM	7.49	Cytotoxicity against human MOLT-4 cells assessed as reduction in cell viability ...	34533954
RS4-11	IC50	=	481.0	nM	6.32	Cytotoxicity against human RS4-11 cells assessed as reduction in cell viability ...	34533954
Platelet	IC50	=	2900.0	nM	5.54	Cytotoxicity against platelets in human PRP assessed as reduction in cell viabil...	34533954

Literature References

PubMed	DOI	Target Context	# Activities
34533954	10.1021/acs.jmedchem.1c00517	von Hippel-Lindau disease tumor suppressor/Bcl-2-like protein 1	4
34533954	10.1021/acs.jmedchem.1c00517	RS4-11	2
34533954	10.1021/acs.jmedchem.1c00517	Platelet	1
34533954	10.1021/acs.jmedchem.1c00517	MOLT-4	1
34533954	10.1021/acs.jmedchem.1c00517	von Hippel-Lindau disease tumor suppressor/Apoptosis regulator Bcl-2	1
34533954	10.1021/acs.jmedchem.1c00517	Unchecked	1

Data from ChEMBL 36 via Core Engine