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Compound Detail

CHEMBL59288

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Cc1cc(-c2ncco2)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59288
Phase Preclinical
Structure Type MOL
InChI Key VDNHFRIBVSEFJN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

493.0
MW (Da)
5.02
ALogP
8
HBA
2
HBD
127.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClN4O5S2
MW 492.97
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.91

Activity Summary

IC50 1 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 8.9 8.9 1.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 1.27 nM 8.9 Displacement of [125I]ET-1 from Endothelin A receptor 15055997

Literature References

PubMed DOI Target Context # Activities
15055997 10.1021/jm030528p Endothelin-1 receptor 2

Data from ChEMBL 36 via Core Engine