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Compound Detail

CHEMBL491760

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CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NS(=O)(=O)Cc1ccccc1)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491760
Phase Preclinical
Structure Type MOL
InChI Key CLLPEYTZAVBEBL-RBUKOAKNSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
1.79
ALogP
4
HBA
2
HBD
95.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31N3O4S
MW 421.56
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.05

Activity Summary

IC50 1 meas.
Kd 1 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 35000.0 nM 4.46 Inhibition of human alpha thrombin by surface plasmon resonance assay 19371038

Literature References

PubMed DOI Target Context # Activities
19371038 10.1021/jm8011849 Unchecked 2

Data from ChEMBL 36 via Core Engine