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

CHEMBL49216

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
Cn1c(COc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CC(=O)O)c3ccccc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49216
Phase Preclinical
Structure Type MOL
InChI Key MADWRTMMMLKAEZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
3.17
ALogP
6
HBA
3
HBD
134.5
PSA (Ų)
0.27
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N5O4
MW 457.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin IC50 = 330.0 nM 6.48 Inhibition of human thrombin by chromogenic assay 11960487

Literature References

PubMed DOI Target Context # Activities
11960487 10.1021/jm0109513 Prothrombin 1

Data from ChEMBL 36 via Core Engine