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Compound Detail

CHEMBL47008

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CC(=O)O.Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)O)c2)c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47008
Phase Preclinical
Structure Type MOL
InChI Key NWTQONVFHIWRSJ-UHFFFAOYSA-N
Parent Compound CHEMBL1178864
Active Moiety CHEMBL1178864
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

486.3
MW (Da)
3.56
ALogP
7
HBA
3
HBD
138.6
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 C18H16BrN3O8S2
MW 546.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.11

Activity Summary

IC50 2 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 7.21 7.21 62.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 62.0 nM 7.21 In vitro inhibition of endothelin binding to human Endothelin A receptor using [... 9171877

Literature References

PubMed DOI Target Context # Activities
9171877 10.1021/jm9608366 Endothelin-1 receptor 1
9171877 10.1021/jm9608366 Endothelin receptor type B 1

Data from ChEMBL 36 via Core Engine