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Compound Detail

CHEMBL149050

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Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(S(=O)(=O)C(C)C)cc2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149050
Phase Preclinical
Structure Type MOL
InChI Key BACQXHYPRKBLQD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.94
ALogP
6
HBA
1
HBD
106.3
PSA (Ų)
0.63
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 C20H22N2O5S2
MW 434.54
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.66

Activity Summary

Ki 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL4566
 Ki 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor Ki = 110.0 nM 6.96 Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thora... 9857090

Literature References

PubMed DOI Target Context # Activities
9857090 10.1021/jm970872k Endothelin-1 receptor 2
9857090 10.1021/jm970872k Endothelin receptor type B 1

Data from ChEMBL 36 via Core Engine