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Compound Detail

CHEMBL117279

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CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117279
Phase Preclinical
Structure Type MOL
InChI Key RUTWUYYXKRJIPS-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
3.63
ALogP
7
HBA
1
HBD
78.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O5S
MW 416.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.16

Activity Summary

IC50 11 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Intercellular adhesion molecule 1
CHEMBL3070
 IC50 8.7 8.4 2.0 4
E-selectin
CHEMBL3890
 IC50 8.4 8.3067 4.0 3
Vascular cell adhesion protein 1
CHEMBL3735
 IC50 7.7 7.46 20.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Intercellular adhesion molecule 1 IC50 = 2.0 nM 8.7 In vitro inhibitory potency compared to IL1-beta induced Intercellular adhesion ... 11585452
E-selectin IC50 = 4.0 nM 8.4 In vitro inhibitory potency compared to TNF-alpha induced Selectin E in human en... 11585452
Intercellular adhesion molecule 1 IC50 = 5.0 nM 8.3 Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cel... 11585452
E-selectin IC50 = 5.0 nM 8.3 In vitro inhibitory potency compared to IL1-beta induced Selectin E in human end... 11585452
Intercellular adhesion molecule 1 IC50 = 5.0 nM 8.3 In vitro inhibitory potency compared to TNF-alpha induced Intercellular adhesion... 11585452
Intercellular adhesion molecule 1 IC50 = 5.0 nM 8.3 In vitro inhibitory potency compared to PMA induced Intercellular adhesion molec... 11585452
E-selectin IC50 = 6.0 nM 8.22 Inhibition of selectin E in human endothelial cells 11585452
Vascular cell adhesion protein 1 IC50 = 20.0 nM 7.7 In vitro inhibitory potency compared to IL1-beta induced VCAM-1 in human endothe... 11585452
Vascular cell adhesion protein 1 IC50 = 20.0 nM 7.7 In vitro inhibitory potency compared to PMA induced VCAM-1 in human endothelial ... 11585452
Vascular cell adhesion protein 1 IC50 = 30.0 nM 7.52 In vitro inhibitory potency compared to TNF-alpha induced VCAM-1 in human endoth... 11585452
Vascular cell adhesion protein 1 IC50 = 120.0 nM 6.92 Inhibition of VCAM-1 in human endothelial cells 11585452

Literature References

PubMed DOI Target Context # Activities
11585452 10.1021/jm0101702 E-selectin 4
11585452 10.1021/jm0101702 Intercellular adhesion molecule 1 4
11585452 10.1021/jm0101702 Vascular cell adhesion protein 1 4

Data from ChEMBL 36 via Core Engine