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

CHEMBL19253

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
C[C@@H](/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1O)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19253
Phase Preclinical
Structure Type MOL
InChI Key CKLRVRUXJIDDFW-BARMFCDJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
2.12
ALogP
6
HBA
3
HBD
109.2
PSA (Ų)
0.79
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 C17H19N3O3
MW 313.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.39

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.22 5.22 6050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 6050.0 nM 5.22 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