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Compound Detail

CHEMBL282672

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Oc1nc2ccccc2nc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282672
Phase Preclinical
Structure Type MOL
InChI Key ABJFBJGGLJVMAQ-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

162.2
MW (Da)
1.04
ALogP
4
HBA
2
HBD
66.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H6N2O2
MW 162.15
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -0.51

Activity Summary

IC50 7 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 IC50 5.01 4.61 9800.0 3
Glutamate [NMDA] receptor
CHEMBL2094124
 IC50 5.01 5.01 9800.0 1
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 IC50 5.01 5.01 9800.0 1
D-amino-acid oxidase
CHEMBL6172
 IC50 4.47 4.47 33600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor IC50 = 9800.0 nM 5.01 Inhibition of [3H]DCKA binding to NMDA receptor of rat brain membranes. 8917657
Glutamate [NMDA] receptor IC50 = 9800.0 nM 5.01 Inhibition of [3H]DCKA binding to N-methyl-D-aspartate glutamate receptor 12699379
Glutamate receptor ionotropic, NMDA 1 IC50 = 9800.0 nM 5.01 Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes 8765507
D-amino-acid oxidase IC50 = 33600.0 nM 4.47 Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate ass... 27089209
Glutamate NMDA receptor IC50 = 39000.0 nM 4.41 In vitro inhibition of [3H]glycine at NMDA receptor 7990104
Glutamate NMDA receptor IC50 = 38600.0 nM 4.41 Inhibition of [3H]glycine binding to glycine site of N-methyl-D-aspartate glutam... 1826744

Literature References

PubMed DOI Target Context # Activities
24013411 10.1016/j.ejmech.2013.07.049 Unchecked 7
21145626 10.1016/j.ejmech.2010.11.022 Unchecked 4
31893549 10.1016/j.ejmech.2019.111987 Unchecked 2
12699379 10.1021/jm0210156 Glutamate [NMDA] receptor 2
31257083 10.1016/j.bmcl.2019.06.046 Cruzipain 2
1826744 10.1021/jm00108a002 Glutamate NMDA receptor 2
1826744 10.1021/jm00108a002 Glutamate receptor ionotropic, kainate 1
36586133 10.1021/acs.jmedchem.2c01212 Mycobacterium tuberculosis 1
27089209 10.1016/j.ejmech.2016.04.017 D-amino-acid oxidase 1
24013411 10.1016/j.ejmech.2013.07.049 Raji 1
21145626 10.1016/j.ejmech.2010.11.022 Raji 1
20356304 10.1021/jm901688m Unchecked 1
8765507 10.1021/jm960214k Glutamate receptor ionotropic, NMDA 1 1
8917657 10.1021/jm960520y Glutamate NMDA receptor 1
1826744 10.1021/jm00108a002 Glutamate receptor ionotropic, AMPA 1
8632440 10.1021/jm950304+ Glutamate receptor ionotropic, AMPA 1
8120865 10.1021/jm00030a006 Glutamate receptor ionotropic, AMPA 1
7473565 10.1021/jm00022a003 Unchecked 1
7473565 10.1021/jm00022a003 Glutamate receptor ionotropic, AMPA 1
7473565 10.1021/jm00022a003 Glutamate receptor ionotropic, NMDA 1 1

Data from ChEMBL 36 via Core Engine