Compound Detail

CHEMBL1834931

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O=C1C(=O)N(Cc2ccc(CN=C=S)cc2)c2c(Br)cc(Br)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1834931
Phase	Preclinical
Structure Type	MOL
InChI Key	QTTIMXAHYJGOHD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

466.1

MW (Da)

4.54

ALogP

HBA

HBD

49.7

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.96	5.96	1090.0	1
UACC-903 CHEMBL612446	IC50	5.51	5.51	3110.0	1
A549 CHEMBL392	IC50	5.42	5.42	3820.0	1
MCF7 CHEMBL387	IC50	4.92	4.92	12010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	1090.0	nM	5.96	Cytotoxicity against human HT-29 cells after 48 hrs by MTS assay	21920762
UACC-903	IC50	=	3110.0	nM	5.51	Cytotoxicity against human UACC903 cells after 48 hrs by MTS assay	21920762
A549	IC50	=	3820.0	nM	5.42	Cytotoxicity against human A549 cells after 48 hrs by MTS assay	21920762
MCF7	IC50	=	12010.0	nM	4.92	Cytotoxicity against human MCF7 cells after 48 hrs by MTS assay	21920762

PubMed	DOI	Target Context	# Activities
21920762	10.1016/j.bmc.2011.08.044	HT-29	21
21920762	10.1016/j.bmc.2011.08.044	RAC-alpha serine/threonine-protein kinase	2
21920762	10.1016/j.bmc.2011.08.044	MCF7	1
21920762	10.1016/j.bmc.2011.08.044	A549	1
21920762	10.1016/j.bmc.2011.08.044	UACC-903	1
21920762	10.1016/j.bmc.2011.08.044	Unchecked	1

Data from ChEMBL 36 via Core Engine