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

CHEMBL49757

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(N)c1ccc(CNC(=O)[C@@H]2CCC[C@H]2C(=O)NCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49757
Phase Preclinical
Structure Type MOL
InChI Key YIJRRZFKFRHLOW-RTBURBONSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
2.32
ALogP
3
HBA
4
HBD
108.1
PSA (Ų)
0.44
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 C22H26N4O2
MW 378.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.44

Activity Summary

IC50 1 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 IC50 4.35 4.35 44700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin IC50 = 44700.0 nM 4.35 In vitro for the inhibition of thrombin 10794688

Literature References

PubMed DOI Target Context # Activities
10794688 10.1021/jm990557t Prothrombin 1

Data from ChEMBL 36 via Core Engine