Compound Detail

CHEMBL266429

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Cc1ccc(Sc2cncc3sc(C(=N)S)cc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL266429
Phase	Preclinical
Structure Type	MOL
InChI Key	QLXROZMKZYNEFD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

316.5

MW (Da)

5.01

ALogP

HBA

HBD

36.7

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
E-selectin CHEMBL3890	IC50	6.82	6.82	150.0	1
Intercellular adhesion molecule 1 CHEMBL3070	IC50	6.8	6.8	160.0	1
Vascular cell adhesion protein 1 CHEMBL3735	IC50	4.72	4.72	19000.0	1
ADMET CHEMBL612558	IC50	4.29	4.29	51000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
E-selectin	IC50	=	150.0	nM	6.82	In vitro potency against TNF alpha induced expression of Selectin E on human vas...	11300880
Intercellular adhesion molecule 1	IC50	=	160.0	nM	6.8	In vitro potency against TNF alpha induced expression of intercellular adhesion ...	11300880
Vascular cell adhesion protein 1	IC50	=	19000.0	nM	4.72	In vitro potency against TNF alpha induced expression of VCAM-1 on human vascula...	11300880
ADMET	IC50	=	51000.0	nM	4.29	In vitro cellular toxicity against human umbilical vein endothelial cells (HUVEC...	11300880

PubMed	DOI	Target Context	# Activities
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