Compound Detail

CHEMBL1814600

DIISOBUTYL ISOTHIOCYANATOMETHYLPHOSPHONATE

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CC(C)COP(=O)(CN=C=S)OCC(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1814600
Name	DIISOBUTYL ISOTHIOCYANATOMETHYLPHOSPHONATE
Phase	Preclinical
Structure Type	MOL
InChI Key	HBVOZMMZNVMPCB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

265.3

MW (Da)

3.59

ALogP

HBA

HBD

47.9

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.96	4.96	10900.0	1
LoVo CHEMBL614721	IC50	4.88	4.83	13200.0	2
MCF7 CHEMBL387	IC50	4.83	4.83	14700.0	1
T47D CHEMBL614361	IC50	4.7	4.7	19800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	10900.0	nM	4.96	Antiproliferative activity against human A549 cells after 72 hrs by SRB assay	21704523
LoVo	IC50	=	13200.0	nM	4.88	Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay	21704523
MCF7	IC50	=	14700.0	nM	4.83	Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay	21704523
LoVo	IC50	=	16600.0	nM	4.78	Antiproliferative activity against doxorubicin-resistant human LoVo cells after ...	21704523
T47D	IC50	=	19800.0	nM	4.7	Antiproliferative activity against human T47D 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