Compound Detail

CHEMBL4865240

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O=C(Nc1ccnc(Cl)c1)Nc1cc(Cl)nc(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4865240
Phase	Preclinical
Structure Type	MOL
InChI Key	JBOPVMJUTGDATH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.6

MW (Da)

4.08

ALogP

HBA

HBD

66.9

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 4.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	EC50	4.79	4.79	16130.0	1
Unchecked CHEMBL612545	EC50	4.51	4.51	31150.0	1
NCM460 CHEMBL4483264	EC50	4.26	4.26	55340.0	1

Parameter	Value	Units	Species
Ka	3.65	10^4/M/s	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	EC50	=	16130.0	nM	4.79	Reversal of 5-FU resistance against human HCT-116 cells overexpressing DPD asses...	34411894
Unchecked	EC50	=	31150.0	nM	4.51	Reversal of 5-FU resistance against human SW620/5-FU cells assessed as inhibitio...	34411894
NCM460	EC50	=	55340.0	nM	4.26	Cytotoxicity against human NCM460 cells assessed as cell viability measured afte...	34411894

PubMed	DOI	Target Context	# Activities
34411894	10.1016/j.ejmech.2021.113775	Sphingosine 1-phosphate receptor 2	3
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