Compound Detail

CHEMBL4852333

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COc1ccc(-c2ccc3cc(NC(=O)Nc4cc(Cl)nc(Cl)c4)nn3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4852333
Phase	Preclinical
Structure Type	MOL
InChI Key	NYCKKAHJQIFTAT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.3

MW (Da)

5.36

ALogP

HBA

HBD

80.5

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	EC50	5.27	5.27	5350.0	1
NCM460 CHEMBL4483264	EC50	5.08	5.08	8350.0	1
Unchecked CHEMBL612545	EC50	5.02	5.02	9620.0	1

Parameter	Value	Units	Species
Ka	9.12	10^6/M/s	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	EC50	=	5350.0	nM	5.27	Reversal of 5-FU resistance against human HCT-116 cells overexpressing DPD asses...	34411894
NCM460	EC50	=	8350.0	nM	5.08	Cytotoxicity against human NCM460 cells assessed as cell viability measured afte...	34411894
Unchecked	EC50	=	9620.0	nM	5.02	Reversal of 5-FU resistance against human SW620/5-FU cells assessed as inhibitio...	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