Compound Detail

CHEMBL241164

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Nc1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL241164
Phase	Preclinical
Structure Type	MOL
InChI Key	YRQYGCNZFAFJHX-XCVCLJGOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.2

MW (Da)

3.77

ALogP

HBA

HBD

43.1

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.12

Ki 1 meas. best 6.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.98	6.98	104.7	1
MOLT-4 CHEMBL614177	IC50	5.12	5.12	7500.0	1
CCRF-CEM CHEMBL382	IC50	4.8	4.8	16000.0	1
L1210 CHEMBL386	IC50	4.3	4.3	50000.0	1
HeLa CHEMBL399	IC50	4.24	4.24	58000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	104.7	nM	6.98	Displacement of [125I](E)-3-(4-(Dimethylamino-phenyl)-1-(4-iodophenyl)prop-2-en-...	17826102
MOLT-4	IC50	=	7500.0	nM	5.12	Antiproliferative activity against human MOLT4 cells after 48 hrs by Coulter cou...	19250822
CCRF-CEM	IC50	=	16000.0	nM	4.8	Antiproliferative activity against human CEM cells after 48 hrs by Coulter count...	19250822
L1210	IC50	=	50000.0	nM	4.3	Antiproliferative activity against mouse L1210 cells after 48 hrs by Coulter cou...	19250822
HeLa	IC50	=	58000.0	nM	4.24	Antiproliferative activity against human HeLa cells after 48 hrs by Coulter coun...	19250822

PubMed	DOI	Target Context	# Activities
17826102	10.1016/j.bmc.2007.07.052	Unchecked	1
19250822	10.1016/j.bmcl.2009.02.038	L1210	1
19250822	10.1016/j.bmcl.2009.02.038	FM3A	1
19250822	10.1016/j.bmcl.2009.02.038	MOLT-4	1
19250822	10.1016/j.bmcl.2009.02.038	CCRF-CEM	1
19250822	10.1016/j.bmcl.2009.02.038	HeLa	1

Data from ChEMBL 36 via Core Engine