Compound Detail

CHEMBL1814604

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C=C(C(N=C=S)c1ccccc1)P(=O)(OCC)OCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1814604
Phase	Preclinical
Structure Type	MOL
InChI Key	AKUBNZHPSCCBSM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

311.3

MW (Da)

4.61

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	4.99	8600.0	2
MCF7 CHEMBL387	IC50	4.96	4.96	11100.0	1
T47D CHEMBL614361	IC50	4.89	4.89	12900.0	1
A549 CHEMBL392	IC50	4.86	4.86	13800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	8600.0	nM	5.07	Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay	21704523
MCF7	IC50	=	11100.0	nM	4.96	Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay	21704523
LoVo	IC50	=	12300.0	nM	4.91	Antiproliferative activity against doxorubicin-resistant human LoVo cells after ...	21704523
T47D	IC50	=	12900.0	nM	4.89	Antiproliferative activity against human T47D cells after 72 hrs by SRB assay	21704523
A549	IC50	=	13800.0	nM	4.86	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