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Compound Detail

CHEMBL60276

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Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(N)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60276
Phase Preclinical
Structure Type MOL
InChI Key TVEFLKDPDJKZTG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

468.9
MW (Da)
3.47
ALogP
7
HBA
3
HBD
144.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17ClN4O5S2
MW 468.94
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.06

Activity Summary

IC50 1 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 9.85 9.85 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 0.14 nM 9.85 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