Compound Detail

CHEMBL5202793

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COCC(=O)Oc1ccc(NC(=O)c2ccccc2Nc2cccc(Cl)c2C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5202793
Phase	Preclinical
Structure Type	MOL
InChI Key	XTLDEFJRLPAKGP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.9

MW (Da)

5.20

ALogP

HBA

HBD

76.7

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 4.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	4.9	4.9	12580.0	1
RKO CHEMBL614879	IC50	4.86	4.86	13970.0	1
HT-29 CHEMBL384	IC50	4.73	4.73	18720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	12580.0	nM	4.9	Antitumor activity against human HCT-116 cells assessed as inhibition of cell pr...	35777102
RKO	IC50	=	13970.0	nM	4.86	Antitumor activity against human RKO cells assessed as inhibition of cell prolif...	35777102
HT-29	IC50	=	18720.0	nM	4.73	Antitumor activity against human HT-29 cells assessed as inhibition of cell prol...	35777102

PubMed	DOI	Target Context	# Activities
35777102	10.1016/j.ejmech.2022.114560	Cytochrome c oxidase subunit 2	3
35777102	10.1016/j.ejmech.2022.114560	DNA topoisomerase 1	1
35777102	10.1016/j.ejmech.2022.114560	HT-29	1
35777102	10.1016/j.ejmech.2022.114560	RKO	1
35777102	10.1016/j.ejmech.2022.114560	LoVo	1
35777102	10.1016/j.ejmech.2022.114560	HCT-116	1
35777102	10.1016/j.ejmech.2022.114560	SW480	1

Data from ChEMBL 36 via Core Engine