Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL492085

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccs1)C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492085
Phase Preclinical
Structure Type MOL
InChI Key MREXOPXRMXCFEX-JTHBVZDNSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
3.51
ALogP
4
HBA
2
HBD
75.4
PSA (Ų)
0.60
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 C25H27N3O2S
MW 433.58
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 5.8
Kd 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.57 6.57 270.0 1
Unchecked
CHEMBL612545
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 270.0 nM 6.57 Inhibition of human alpha thrombin by surface plasmon resonance assay 19371038
Unchecked IC50 = 1600.0 nM 5.8 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