Compound Detail

CHEMBL224181

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CC(=O)c1cccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL224181
Phase	Preclinical
Structure Type	MOL
InChI Key	NZUOHBVBUWMFAW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.7

MW (Da)

3.23

ALogP

HBA

HBD

76.1

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	IC50	6.22	6.22	600.0	1
A549 CHEMBL392	IC50	5.98	5.98	1040.0	1
HL-60 CHEMBL383	IC50	5.94	5.94	1150.0	1
Col2 CHEMBL614462	IC50	5.76	5.76	1750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	IC50	=	600.0	nM	6.22	Cytotoxicity against human SNU638 cells after 3 days by SRB assay	17035025
A549	IC50	=	1040.0	nM	5.98	Cytotoxicity against human A549 cells after 3 days by SRB assay	17035025
HL-60	IC50	=	1150.0	nM	5.94	Cytotoxicity against human HL60 cells after 3 days by SRB assay	17035025
Col2	IC50	=	1750.0	nM	5.76	Cytotoxicity against human Col2 cells after 3 days by SRB assay	17035025

PubMed	DOI	Target Context	# Activities
17035025	10.1016/j.bmc.2006.09.040	A549	1
17035025	10.1016/j.bmc.2006.09.040	ADMET	1
17035025	10.1016/j.bmc.2006.09.040	Col2	1
17035025	10.1016/j.bmc.2006.09.040	HT-1080	1
17035025	10.1016/j.bmc.2006.09.040	HL-60	1
17035025	10.1016/j.bmc.2006.09.040	Unchecked	1

Data from ChEMBL 36 via Core Engine