Compound Detail

CHEMBL1814599

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COc1ccc(C(N=C=S)P(=O)(OC(C)C)OC(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1814599
Phase	Preclinical
Structure Type	MOL
InChI Key	MHNVTUQWTPPCNC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.4

MW (Da)

4.84

ALogP

HBA

HBD

57.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	5.0	4.965	10100.0	2
MCF7 CHEMBL387	IC50	4.94	4.94	11400.0	1
T47D CHEMBL614361	IC50	4.88	4.88	13100.0	1
A549 CHEMBL392	IC50	4.8	4.8	15700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	10100.0	nM	5.0	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
LoVo	IC50	=	11700.0	nM	4.93	Antiproliferative activity against doxorubicin-resistant human LoVo cells after ...	21704523
T47D	IC50	=	13100.0	nM	4.88	Antiproliferative activity against human T47D cells after 72 hrs by SRB assay	21704523
A549	IC50	=	15700.0	nM	4.8	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	LoVo	2
21704523	10.1016/j.bmcl.2011.05.113	A549	1
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