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

CHEMBL354649

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
CC(C)/N=C(/NC#N)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL354649
Phase Preclinical
Structure Type MOL
InChI Key HDSGGODQOVEPBS-CABCVRRESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
1.56
ALogP
5
HBA
3
HBD
113.5
PSA (Ų)
0.33
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 C17H21N5O2
MW 327.39
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.16

Activity Summary

IC50 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.18 6.18 660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 660.0 nM 6.18 Vasorelaxant potency required to relax methoxamine contracted male Wistar Kyoto ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80662-9 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine