Compound Detail

CHEMBL1814596

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CCOP(=O)(OCC)C(N=C=S)c1cccc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1814596
Phase	Preclinical
Structure Type	MOL
InChI Key	BCUNHDIQGZPWDY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

335.4

MW (Da)

5.21

ALogP

HBA

HBD

47.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	5.07	5.045	8600.0	2
MCF7 CHEMBL387	IC50	4.94	4.94	11400.0	1
T47D CHEMBL614361	IC50	4.92	4.92	11900.0	1
A549 CHEMBL392	IC50	4.82	4.82	15100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	8600.0	nM	5.07	Antiproliferative activity against doxorubicin-resistant human LoVo cells after ...	21704523
LoVo	IC50	=	9600.0	nM	5.02	Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay	21704523
MCF7	IC50	=	11400.0	nM	4.94	Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay	21704523
T47D	IC50	=	11900.0	nM	4.92	Antiproliferative activity against human T47D cells after 72 hrs by SRB assay	21704523
A549	IC50	=	15100.0	nM	4.82	Antiproliferative activity against human A549 cells after 72 hrs by SRB assay	21704523

PubMed	DOI	Target Context	# Activities
21704523	10.1016/j.bmcl.2011.05.113	A549	17
21704523	10.1016/j.bmcl.2011.05.113	LoVo	2
21704523	10.1016/j.bmcl.2011.05.113	T47D	1
21704523	10.1016/j.bmcl.2011.05.113	MCF7	1

Data from ChEMBL 36 via Core Engine