Compound Detail

CHEMBL4879008

Enter ChEMBL ID:

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

COc1c(Cl)cc(NC(=O)Nc2cc(Cl)nc(Cl)c2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4879008
Phase	Preclinical
Structure Type	MOL
InChI Key	ZDKKNLORBHYQJU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

381.1

MW (Da)

5.35

ALogP

HBA

HBD

63.2

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.08	5.08	8250.0	1
NCM460 CHEMBL4483264	EC50	4.56	4.56	27320.0	1
HCT-116 CHEMBL394	EC50	4.38	4.38	41500.0	1

Parameter	Value	Units	Species
Ka	6.24	10^6/M/s	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	8250.0	nM	5.08	Reversal of 5-FU resistance against human SW620/5-FU cells assessed as inhibitio...	34411894
NCM460	EC50	=	27320.0	nM	4.56	Cytotoxicity against human NCM460 cells assessed as cell viability measured afte...	34411894
HCT-116	EC50	=	41500.0	nM	4.38	Reversal of 5-FU resistance against human HCT-116 cells overexpressing DPD asses...	34411894

PubMed	DOI	Target Context	# Activities
34411894	10.1016/j.ejmech.2021.113775	Sphingosine 1-phosphate receptor 2	4
34411894	10.1016/j.ejmech.2021.113775	Unchecked	1
34411894	10.1016/j.ejmech.2021.113775	HCT-116	1
34411894	10.1016/j.ejmech.2021.113775	NCM460	1

Data from ChEMBL 36 via Core Engine