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Compound Detail

CHEMBL281869

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Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)CC(C)C)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL281869
Phase Preclinical
Structure Type MOL
InChI Key KFYGWINTMGEMTO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
5.50
ALogP
7
HBA
1
HBD
101.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N4O4S
MW 494.62
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.41

Activity Summary

Ki 1 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 Ki 8.07 8.07 8.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor Ki = 8.5 nM 8.07 Inhibitory activity against human endothelin A receptor expressed in CHO cells 12502366

Literature References

PubMed DOI Target Context # Activities
12502366 10.1021/jm020289q Endothelin-1 receptor 1
12502366 10.1021/jm020289q Oryctolagus cuniculus 1
12502366 10.1021/jm020289q Endothelin receptor type B 1
12502366 10.1021/jm020289q Homo sapiens 1

Data from ChEMBL 36 via Core Engine