Compound Detail

CHEMBL1814598

DIISOPROPYL ISOTHIOCYANATOMETHYLPHOSPHONATE

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CC(C)OP(=O)(CN=C=S)OC(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1814598
Name	DIISOPROPYL ISOTHIOCYANATOMETHYLPHOSPHONATE
Phase	Preclinical
Structure Type	MOL
InChI Key	ZOVSLGKEPMOXKZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

237.3

MW (Da)

3.09

ALogP

HBA

HBD

47.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	5.16	4.955	6900.0	2
T47D CHEMBL614361	IC50	4.87	4.87	13500.0	1
MCF7 CHEMBL387	IC50	4.86	4.86	13800.0	1
A549 CHEMBL392	IC50	4.82	4.82	15300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	6900.0	nM	5.16	Antiproliferative activity against doxorubicin-resistant human LoVo cells after ...	21704523
T47D	IC50	=	13500.0	nM	4.87	Antiproliferative activity against human T47D cells after 72 hrs by SRB assay	21704523
MCF7	IC50	=	13800.0	nM	4.86	Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay	21704523
A549	IC50	=	15300.0	nM	4.82	Antiproliferative activity against human A549 cells after 72 hrs by SRB assay	21704523
LoVo	IC50	=	17800.0	nM	4.75	Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay	21704523

PubMed	DOI	Target Context	# Activities
21704523	10.1016/j.bmcl.2011.05.113	LoVo	3
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