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Compound Detail

CHEMBL2348543

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[O-][n+]1nc2c(-c3ncn[nH]3)cnn2c2cc(OCc3ccncc3)ccc21

Basic Information

ChEMBL ID CHEMBL2348543
Phase Preclinical
Structure Type MOL
InChI Key VQNXWYOWTSPZRG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

360.3
MW (Da)
1.27
ALogP
8
HBA
1
HBD
120.8
PSA (Ų)
0.38
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 C17H12N8O2
MW 360.34
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -1.31

Activity Summary

Ki 1 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 6.78 6.78 167.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 167.9 nM 6.78 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 Unchecked 1

Data from ChEMBL 36 via Core Engine