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

CHEMBL491768

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
O=C(NCc1cccs1)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491768
Phase Preclinical
Structure Type MOL
InChI Key KBAWMZYBYSYZSO-QHCPKHFHSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

418.6
MW (Da)
4.58
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.61
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 C25H26N2O2S
MW 418.56
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.43

Activity Summary

IC50 1 meas.
Kd 1 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 34000.0 nM 4.47 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