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Compound Detail

CHEMBL23812

AZIETOMIDATE
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CC(c1ccccc1)n1cncc1C(=O)OCCC1(C)N=N1

Basic Information

ChEMBL ID CHEMBL23812
Name AZIETOMIDATE
Phase Preclinical
Structure Type MOL
InChI Key DUOHNSBKYJHAMQ-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
3.22
ALogP
6
HBA
0
HBD
68.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N4O2
MW 298.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.45

Activity Summary

EC50 1 meas. best 5.66
IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Xenopus sp.
CHEMBL612667
EC50 5.66 5.66 2200.0 1
Nicotinic acetylcholine receptor alpha1/beta1/gamma/delta
CHEMBL3038460
IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
12646036 10.1021/jm020465v No relevant target 2
16884293 10.1021/jm051207b GABA-A receptor; anion channel 2
12646036 10.1021/jm020465v Nicotinic acetylcholine receptor alpha1/beta1/gamma/delta 1
16884293 10.1021/jm051207b Serotonin 3 (5-HT3) receptor 1
16884293 10.1021/jm051207b Xenopus sp. 1

Data from ChEMBL 36 via Core Engine