Compound Detail

CHEMBL2158238

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C[C@]1(c2nc(C(N)=O)cs2)O[C@H]2O[C@H](CO)[C@H](O)[C@H]2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2158238
Phase	Preclinical
Structure Type	MOL
InChI Key	GQACKIQHMWHFCP-TYBYXUMUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.3

MW (Da)

-1.09

ALogP

HBA

HBD

124.1

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	7.7	7.7	20.0	1
HL-60 CHEMBL383	IC50	6.47	6.47	340.0	1
Jurkat CHEMBL397	IC50	6.19	6.19	640.0	1
HeLa CHEMBL399	IC50	6.19	6.19	640.0	1
Raji CHEMBL614628	IC50	5.25	5.25	5610.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	20.0	nM	7.7	Cytotoxicity against human K562 cells after 72 hrs by MTT assay	23010263
HL-60	IC50	=	340.0	nM	6.47	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	23010263
HeLa	IC50	=	640.0	nM	6.19	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	23010263
Jurkat	IC50	=	640.0	nM	6.19	Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay	23010263
Raji	IC50	=	5610.0	nM	5.25	Cytotoxicity against human Raji cells after 72 hrs by MTT assay	23010263

PubMed	DOI	Target Context	# Activities
23010263	10.1016/j.bmcl.2012.08.093	K562	2
23010263	10.1016/j.bmcl.2012.08.093	MRC5	1
23010263	10.1016/j.bmcl.2012.08.093	HeLa	1
23010263	10.1016/j.bmcl.2012.08.093	Raji	1
23010263	10.1016/j.bmcl.2012.08.093	Jurkat	1
23010263	10.1016/j.bmcl.2012.08.093	HL-60	1

Data from ChEMBL 36 via Core Engine