Compound Detail

CHEMBL1814603

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCOP(=O)(CC(Cc1ccccc1)N=C=S)OCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1814603
Phase	Preclinical
Structure Type	MOL
InChI Key	VTHQFEGRUUAIBV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

313.4

MW (Da)

3.97

ALogP

HBA

HBD

47.9

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.03	5.03	9400.0	1
LoVo CHEMBL614721	IC50	5.01	4.965	9800.0	2
T47D CHEMBL614361	IC50	4.87	4.87	13400.0	1
A549 CHEMBL392	IC50	4.86	4.86	13700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	9400.0	nM	5.03	Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay	21704523
LoVo	IC50	=	9800.0	nM	5.01	Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay	21704523
LoVo	IC50	=	11900.0	nM	4.92	Antiproliferative activity against doxorubicin-resistant human LoVo cells after ...	21704523
T47D	IC50	=	13400.0	nM	4.87	Antiproliferative activity against human T47D cells after 72 hrs by SRB assay	21704523
A549	IC50	=	13700.0	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