Compound Detail

CHEMBL1808307

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Cc1ccccc1-c1nc2ccccc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1808307
Phase	Preclinical
Structure Type	MOL
InChI Key	AMWVFOHECZHTQT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

225.3

MW (Da)

4.27

ALogP

HBA

HBD

12.9

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.69	4.69	20450.0	1
HeLa CHEMBL399	IC50	4.55	4.55	28250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	20450.0	nM	4.69	Cytotoxicity against human MCF7 cells assessed as cell death after 24 hrs by MTT...	26590102
HeLa	IC50	=	28250.0	nM	4.55	Cytotoxicity against human HeLa cells assessed as cell death after 24 hrs by MTT...	26590102

PubMed	DOI	Target Context	# Activities
21684753	10.1016/j.bmc.2011.05.052	Unchecked	2
21684753	10.1016/j.bmc.2011.05.052	Beta-glucuronidase	1
26590102	10.1016/j.bmcl.2015.10.087	MCF7	1
26590102	10.1016/j.bmcl.2015.10.087	HeLa	1
26590102	10.1016/j.bmcl.2015.10.087	Staphylococcus aureus	1
26590102	10.1016/j.bmcl.2015.10.087	Escherichia coli	1
26590102	10.1016/j.bmcl.2015.10.087	Bacillus subtilis	1
26590102	10.1016/j.bmcl.2015.10.087	Salmonella	1

Data from ChEMBL 36 via Core Engine