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

CHEMBL113533

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
CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)Nc2ccncc2)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113533
Phase Preclinical
Structure Type MOL
InChI Key USLZPNFABLSDEQ-CVEARBPZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
2.35
ALogP
5
HBA
3
HBD
107.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N4O3
MW 338.37
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.49

Activity Summary

IC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.07 5.07 8500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 8500.0 nM 5.07 Tested for the vasorelaxant potency in methoxamine contracted rat aorta 7650676

Literature References

PubMed DOI Target Context # Activities
7650676 10.1021/jm00017a007 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine