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Compound Detail

CHEMBL2348534

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Cc1noc(-c2cnn3c2n[n+]([O-])c2ccc(OCc4ccncc4)cc23)n1

Basic Information

ChEMBL ID CHEMBL2348534
Phase Preclinical
Structure Type MOL
InChI Key ASGRUWJSRDIHDK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
1.85
ALogP
9
HBA
0
HBD
118.2
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13N7O3
MW 375.35
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -1.47

Activity Summary

Ki 1 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 6.34 6.34 453.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 453.2 nM 6.34 Displacement of [3H]Ro15-1788 from GABA-A receptor benzodiazepine binding site i... 23490154

Literature References

PubMed DOI Target Context # Activities
23490154 10.1016/j.bmc.2013.02.027 Mus musculus 5
23490154 10.1016/j.bmc.2013.02.027 Rattus norvegicus 2
23490154 10.1016/j.bmc.2013.02.027 Unchecked 1

Data from ChEMBL 36 via Core Engine