Compound Detail

CHEMBL224682

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O=C1C(Cl)=C(Nc2cccc(F)c2)C(=O)c2cnccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL224682
Phase	Preclinical
Structure Type	MOL
InChI Key	DAAPVSWVGCLXCW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.7

MW (Da)

3.16

ALogP

HBA

HBD

59.1

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	IC50	5.91	5.91	1220.0	1
HL-60 CHEMBL383	IC50	5.68	5.68	2080.0	1
Col2 CHEMBL614462	IC50	5.01	5.01	9760.0	1
A549 CHEMBL392	IC50	4.94	4.94	11560.0	1
HT-1080 CHEMBL614580	IC50	4.83	4.83	14890.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	IC50	=	1220.0	nM	5.91	Cytotoxicity against human SNU638 cells after 3 days by SRB assay	17035025
HL-60	IC50	=	2080.0	nM	5.68	Cytotoxicity against human HL60 cells after 3 days by SRB assay	17035025
Col2	IC50	=	9760.0	nM	5.01	Cytotoxicity against human Col2 cells after 3 days by SRB assay	17035025
A549	IC50	=	11560.0	nM	4.94	Cytotoxicity against human A549 cells after 3 days by SRB assay	17035025
HT-1080	IC50	=	14890.0	nM	4.83	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	ADMET	2
17035025	10.1016/j.bmc.2006.09.040	No relevant target	2
17035025	10.1016/j.bmc.2006.09.040	A549	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	Caco-2	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