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Compound Detail

CHEMBL60149

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COC(=O)c1cc(C)ccc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60149
Phase Preclinical
Structure Type MOL
InChI Key LHCOHQUVWQVFLV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

469.9
MW (Da)
3.85
ALogP
8
HBA
2
HBD
127.6
PSA (Ų)
0.52
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 C18H16ClN3O6S2
MW 469.93
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.06

Activity Summary

IC50 1 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 10.4 10.4 0.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 122571.45 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 0.04 nM 10.4 Displacement of [125I]ET-1 from Endothelin A receptor 15055997

Literature References

PubMed DOI Target Context # Activities
15055997 10.1021/jm030528p Rattus norvegicus 3
15055997 10.1021/jm030528p Endothelin-1 receptor 2

Data from ChEMBL 36 via Core Engine