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Compound Detail

CHEMBL294563

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CC(=O)c1cc(C)cc(C)c1NC(=O)c1sc(C)cc1S(=O)(=O)Nc1onc(C)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294563
Phase Preclinical
Structure Type MOL
InChI Key JVLWFOCFTARHQQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.0
MW (Da)
4.88
ALogP
7
HBA
2
HBD
118.4
PSA (Ų)
0.48
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 C20H20ClN3O5S2
MW 481.98
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.70

Activity Summary

IC50 1 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 9.68 9.68 0.2 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 327000.0 ng.hr.mL-1 Rattus norvegicus
Cmax 142951.99 nM Rattus norvegicus
T1/2 2.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 0.21 nM 9.68 Displacement of [125I]ET-1 from Endothelin A receptor 15055997

Literature References

PubMed DOI Target Context # Activities
15055997 10.1021/jm030528p Rattus norvegicus 4
15055997 10.1021/jm030528p Endothelin-1 receptor 2

Data from ChEMBL 36 via Core Engine