Compound Detail

CHEMBL4748536

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CN(CCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4748536
Phase	Preclinical
Structure Type	MOL
InChI Key	HUFMCQSCXIKKGP-SJMBVDLCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1231.9

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C60H66ClF3N8O9S3
MW	1231.88

Activity Summary

IC50 4 meas. best 7.49

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MOLT-4 CHEMBL614177	IC50	7.49	7.49	32.5	1
NCI-H146 CHEMBL4523572	IC50	7.15	7.15	70.2	1
RS4-11 CHEMBL2366159	IC50	6.89	6.89	129.0	1
ADMET CHEMBL612558	IC50	5.48	5.48	3296.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MOLT-4	IC50	=	32.5	nM	7.49	Antiproliferative activity against human MOLT-4 cells assessed as reduction in c...	32145645
NCI-H146	IC50	=	70.2	nM	7.15	Antiproliferative activity against human NCI-H146 cells assessed as reduction in...	32145645
RS4-11	IC50	=	129.0	nM	6.89	Antiproliferative activity against human RS4-11 cells assessed as reduction in c...	32145645
ADMET	IC50	=	3296.0	nM	5.48	Toxicity in human platelet assessed as reduction in cell viability measured afte...	32145645

Literature References

PubMed	DOI	Target Context	# Activities
32145645	10.1016/j.ejmech.2020.112186	Unchecked	4
32145645	10.1016/j.ejmech.2020.112186	MOLT-4	1
32145645	10.1016/j.ejmech.2020.112186	RS4-11	1
32145645	10.1016/j.ejmech.2020.112186	NCI-H146	1
32145645	10.1016/j.ejmech.2020.112186	ADMET	1

Data from ChEMBL 36 via Core Engine