Compound Detail

CHEMBL268567

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NC(=O)c1cc2c(Sc3ccc(Cl)cc3)cncc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL268567
Phase	Preclinical
Structure Type	MOL
InChI Key	FEALMGPTNALDDO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

320.8

MW (Da)

4.20

ALogP

HBA

HBD

56.0

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
E-selectin CHEMBL3890	IC50	7.92	7.92	12.0	2
Intercellular adhesion molecule 1 CHEMBL3070	IC50	7.32	7.32	48.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
E-selectin	IC50	=	12.0	nM	7.92	Inhibition of selectin E in human endothelial cells	11585452
E-selectin	IC50	=	12.0	nM	7.92	In vitro potency against TNF alpha induced expression of Selectin E on human vas...	11300880
Intercellular adhesion molecule 1	IC50	=	48.0	nM	7.32	Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cel...	11585452
Intercellular adhesion molecule 1	IC50	=	48.0	nM	7.32	In vitro potency against TNF alpha induced expression of intercellular adhesion ...	11300880

PubMed	DOI	Target Context	# Activities
11585452	10.1021/jm0101702	E-selectin	1
11585452	10.1021/jm0101702	Intercellular adhesion molecule 1	1
11585452	10.1021/jm0101702	Vascular cell adhesion protein 1	1
11585452	10.1021/jm0101702	ADMET	1
11300880	10.1021/jm000452m	E-selectin	1
11300880	10.1021/jm000452m	Intercellular adhesion molecule 1	1
11300880	10.1021/jm000452m	Vascular cell adhesion protein 1	1
11300880	10.1021/jm000452m	ADMET	1

Data from ChEMBL 36 via Core Engine