Compound Detail

CHEMBL5200862

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Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(OCCO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5200862
Phase	Preclinical
Structure Type	MOL
InChI Key	YXMMDIWPWVEDPY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.9

MW (Da)

5.02

ALogP

HBA

HBD

70.6

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.17	5.17	6830.0	1
HCT-116 CHEMBL394	IC50	5.01	5.01	9650.0	1
RKO CHEMBL614879	IC50	4.78	4.78	16740.0	1
LoVo CHEMBL614721	IC50	4.61	4.61	24680.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	6830.0	nM	5.17	Antitumor activity against human HT-29 cells assessed as inhibition of cell prol...	35777102
HCT-116	IC50	=	9650.0	nM	5.01	Antitumor activity against human HCT-116 cells assessed as inhibition of cell pr...	35777102
RKO	IC50	=	16740.0	nM	4.78	Antitumor activity against human RKO cells assessed as inhibition of cell prolif...	35777102
LoVo	IC50	=	24680.0	nM	4.61	Antitumor activity against human LoVo cells assessed as inhibition of cell proli...	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