Compound Detail

CHEMBL2158588

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CSSC(C)(C)CCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2158588
Phase	Preclinical
Structure Type	MOL
InChI Key	WKBZTEPNMBNGJH-HSZRJFAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

726.3

MW (Da)

9.25

ALogP

HBA

HBD

130.3

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 10.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ramos CHEMBL614629	IC50	10.74	10.74	0.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	10.68	10.68	0.0	1
HL-60 CHEMBL383	IC50	10.6	10.6	0.0	1
COLO 205 CHEMBL614561	IC50	9.66	9.66	0.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ramos	IC50	=	0.018	nM	10.74	Cytotoxicity against human Ramos cells assessed as cell survival after 72 hrs by...	22148292
NON-PROTEIN TARGET	IC50	=	0.021	nM	10.68	Cytotoxicity against human NAMALWA cells assessed as cell survival after 72 hrs ...	22148292
HL-60	IC50	=	0.025	nM	10.6	Cytotoxicity against human HL60 cells assessed as cell survival after 72 hrs by ...	22148292
COLO 205	IC50	=	0.22	nM	9.66	Cytotoxicity against human COLO205 cells assessed as cell survival after 72 hrs ...	22148292

PubMed	DOI	Target Context	# Activities
22148292	10.1021/jm201284m	No relevant target	18
22148292	10.1021/jm201284m	COLO 205	1
22148292	10.1021/jm201284m	HL-60	1
22148292	10.1021/jm201284m	NON-PROTEIN TARGET	1
22148292	10.1021/jm201284m	Ramos	1

Data from ChEMBL 36 via Core Engine