Compound Detail

CHEMBL6248

Enter ChEMBL ID:

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

COc1ccc2sc(C(N)=O)c(OC(C)C)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6248
Phase	Preclinical
Structure Type	MOL
InChI Key	YNXSDBVUOOEWIK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

265.3

MW (Da)

2.80

ALogP

HBA

HBD

61.5

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
E-selectin CHEMBL3890	IC50	7.3	6.73	50.0	2
Intercellular adhesion molecule 1 CHEMBL3070	IC50	6.85	6.63	140.0	2
Vascular cell adhesion protein 1 CHEMBL3735	IC50	6.76	6.76	175.0	1
ADMET CHEMBL612558	IC50	6.41	5.6975	390.0	4
HUVEC CHEMBL613979	IC50	5.42	5.42	3800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
E-selectin	IC50	=	50.0	nM	7.3	In vitro potency against TNF alpha induced expression of Selectin E on human vas...	11300880
Intercellular adhesion molecule 1	IC50	=	140.0	nM	6.85	In vitro potency against TNF alpha induced expression of intercellular adhesion ...	11300880
Vascular cell adhesion protein 1	IC50	=	175.0	nM	6.76	In vitro potency against TNF alpha induced expression of VCAM-1 on human vascula...	11300880
Intercellular adhesion molecule 1	IC50	=	390.0	nM	6.41	Tested for inhibition of ICAM expression by ELISA at the dose of 30 uM	8145218
ADMET	IC50	=	390.0	nM	6.41	The compound was tested for inhibitory activity against intercellular adhesion m...	7473588
E-selectin	IC50	=	700.0	nM	6.16	Tested for inhibition of E-selectin expression by ELISA at the dose of 30 uM	8145218
ADMET	IC50	=	700.0	nM	6.16	The compound was tested for inhibitory activity against E-Selectin mediated cell...	7473588
HUVEC	IC50	=	3800.0	nM	5.42	Tested for adhesion of neutrophils to human umbilical vein endothelial cell at t...	8145218
ADMET	IC50	=	3800.0	nM	5.42	The compound was tested for cell adhesion by measuring the inhibitory concentrat...	7473588
ADMET	IC50	=	16000.0	nM	4.8	In vitro cellular toxicity against human umbilical vein endothelial cells (HUVEC...	11300880

PubMed	DOI	Target Context	# Activities
7473588	10.1021/jm00022a026	ADMET	5
8145218	10.1021/jm00032a001	HUVEC	1
8145218	10.1021/jm00032a001	E-selectin	1
8145218	10.1021/jm00032a001	Intercellular adhesion molecule 1	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