Compound Detail

CHEMBL505057

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Nc1ccc(/C=C/C(=O)c2cccs2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL505057
Phase	Preclinical
Structure Type	MOL
InChI Key	UHRYZMBTHSVABG-VMPITWQZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

229.3

MW (Da)

3.23

ALogP

HBA

HBD

43.1

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.5

EC50 1 meas. best 5.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194	IC50	5.5	5.5	3170.0	1
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	5.37	5.37	4310.0	1
Nuclear factor NF-kappa-B complex CHEMBL2094258	EC50	5.06	5.06	8723.0	1
MOLT-4 CHEMBL614177	IC50	4.89	4.89	13000.0	1
HeLa CHEMBL399	IC50	4.82	4.82	15000.0	1
CCRF-CEM CHEMBL382	IC50	4.57	4.57	27000.0	1
L1210 CHEMBL386	IC50	4.06	4.06	87000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	3170.0	nM	5.5	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Mitochondrial import inner membrane translocase subunit TIM23	IC50	=	4310.0	nM	5.37	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Nuclear factor NF-kappa-B complex	EC50	=	8723.0	nM	5.06	PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa...	-
MOLT-4	IC50	=	13000.0	nM	4.89	Antiproliferative activity against human MOLT4 cells after 48 hrs by Coulter cou...	19250822
HeLa	IC50	=	15000.0	nM	4.82	Antiproliferative activity against human HeLa cells after 48 hrs by Coulter coun...	19250822
CCRF-CEM	IC50	=	27000.0	nM	4.57	Antiproliferative activity against human CEM cells after 48 hrs by Coulter count...	19250822
L1210	IC50	=	87000.0	nM	4.06	Antiproliferative activity against mouse L1210 cells after 48 hrs by Coulter cou...	19250822

PubMed	DOI	Target Context	# Activities
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