Compound Detail

CHEMBL5201631

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Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(OCCNC(=O)OC(C)(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5201631
Phase	Preclinical
Structure Type	MOL
InChI Key	ZNJNNOIJWLQZKZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

496.0

MW (Da)

6.55

ALogP

HBA

HBD

88.7

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RKO CHEMBL614879	IC50	6.12	6.12	750.0	1
HT-29 CHEMBL384	IC50	5.73	5.73	1880.0	1
LoVo CHEMBL614721	IC50	4.54	4.54	28950.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RKO	IC50	=	750.0	nM	6.12	Antitumor activity against human RKO cells assessed as inhibition of cell prolif...	35777102
HT-29	IC50	=	1880.0	nM	5.73	Antitumor activity against human HT-29 cells assessed as inhibition of cell prol...	35777102
LoVo	IC50	=	28950.0	nM	4.54	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	HT-29	5
35777102	10.1016/j.ejmech.2022.114560	Cytochrome c oxidase subunit 2	2
35777102	10.1016/j.ejmech.2022.114560	DNA topoisomerase 1	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
35777102	10.1016/j.ejmech.2022.114560	No relevant target	1

Data from ChEMBL 36 via Core Engine