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

CHEMBL108107

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
CCn1nc(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@@]2(C)O)ccc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108107
Phase Preclinical
Structure Type MOL
InChI Key JWXOVELLYZABPR-MJGOQNOKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
2.18
ALogP
7
HBA
1
HBD
97.4
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O4
MW 355.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.58

Activity Summary

IC50 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sus scrofa
CHEMBL613488
 IC50 8.15 8.15 7.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sus scrofa IC50 = 7.0 nM 8.15 Relaxing effect determined by measuring inhibition of acetylcholine-induced cont... 1920358

Literature References

PubMed DOI Target Context # Activities
1920358 10.1021/jm00114a017 Sus scrofa 1
1920358 10.1021/jm00114a017 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine