Compound Detail

CHEMBL2058056

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O=c1[nH]c(-c2cccc(Cl)c2)nc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2058056
Phase	Preclinical
Structure Type	MOL
InChI Key	LURRYNRCEJCAMV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

256.7

MW (Da)

3.24

ALogP

HBA

HBD

45.8

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
COLO 205 CHEMBL614561	IC50	4.92	4.92	12000.0	1
K562 CHEMBL385	IC50	4.75	4.75	18000.0	1
MDA-MB-231 CHEMBL400	IC50	4.39	4.39	41000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
COLO 205	IC50	=	12000.0	nM	4.92	Antiproliferative activity against human COLO205 cells by MTT assay	22749421
K562	IC50	=	18000.0	nM	4.75	Antiproliferative activity against human K562 cells by MTT assay	22749421
MDA-MB-231	IC50	=	41000.0	nM	4.39	Antiproliferative activity against human MDA-MB-231 cells by MTT assay	22749421

PubMed	DOI	Target Context	# Activities
22749421	10.1016/j.bmcl.2012.06.003	K562	1
22749421	10.1016/j.bmcl.2012.06.003	COLO 205	1
22749421	10.1016/j.bmcl.2012.06.003	MDA-MB-231	1
28579123	10.1016/j.bmcl.2017.05.064	Escherichia coli	1
28579123	10.1016/j.bmcl.2017.05.064	Unchecked	1
28579123	10.1016/j.bmcl.2017.05.064	Staphylococcus aureus	1
37859724	10.1039/d3md00243h	Leishmania infantum	1
37859724	10.1039/d3md00243h	Trypanosoma cruzi	1

Data from ChEMBL 36 via Core Engine