Compound Detail

CHEMBL387701

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CCOC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL387701
Phase	Preclinical
Structure Type	MOL
InChI Key	KPVMNYBQVFGPHT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.8

MW (Da)

3.20

ALogP

HBA

HBD

85.4

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.29	6.29	510.0	1
ADMET CHEMBL612558	IC50	5.97	5.97	1070.0	1
A549 CHEMBL392	IC50	5.72	5.72	1910.0	1
Col2 CHEMBL614462	IC50	5.15	5.15	7070.0	1
HT-1080 CHEMBL614580	IC50	5.02	5.02	9540.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	510.0	nM	6.29	Cytotoxicity against human HL60 cells after 3 days by SRB assay	17035025
ADMET	IC50	=	1070.0	nM	5.97	Cytotoxicity against human SNU638 cells after 3 days by SRB assay	17035025
A549	IC50	=	1910.0	nM	5.72	Cytotoxicity against human A549 cells after 3 days by SRB assay	17035025
Col2	IC50	=	7070.0	nM	5.15	Cytotoxicity against human Col2 cells after 3 days by SRB assay	17035025
HT-1080	IC50	=	9540.0	nM	5.02	Cytotoxicity against human HT1080 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
17035025	10.1016/j.bmc.2006.09.040	DNA topoisomerase 1	1

Data from ChEMBL 36 via Core Engine