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

CHEMBL18639

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)C(C)/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18639
Phase Preclinical
Structure Type MOL
InChI Key JLXHUYPSXFEIOW-SXQSXHJWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
2.02
ALogP
5
HBA
2
HBD
89.0
PSA (Ų)
0.90
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 C16H17N3O2
MW 283.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 1900.0 nM 5.72 In vitro inhibitory concentration that relaxes KCL induced contraction in rat de... 10737752

Literature References

PubMed DOI Target Context # Activities
10737752 10.1021/jm9905099 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine