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Compound Detail

CHEMBL280585

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Cc1onc(O)c1C(N)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL280585
Phase Preclinical
Structure Type MOL
InChI Key XIHYCWZNHQMZSX-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

172.1
MW (Da)
-0.23
ALogP
5
HBA
3
HBD
109.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C6H8N2O4
MW 172.14
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.36

Activity Summary

IC50 5 meas. best 5.35
EC50 4 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 EC50 6.35 5.635 450.0 2
Rattus norvegicus
CHEMBL376
 EC50 5.37 5.145 4300.0 2
Glutamate NMDA receptor
CHEMBL1907608
 IC50 5.35 5.35 4500.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor EC50 = 450.0 nM 6.35 Inhibition of [3H]-MK-801 binding to EAA receptor sites in rat cortical membrane... 7523673
Rattus norvegicus EC50 = 4300.0 nM 5.37 Effective concentration in vitro as electropharmacological activity in the rat c... 7523673
Glutamate NMDA receptor IC50 = 4500.0 nM 5.35 Inhibitory activity against N-methyl-D-aspartate glutamate receptor using [3H]CP... 8568805
Glutamate NMDA receptor IC50 = 4500.0 nM 5.35 Tested in vitro for the concentration required to inhibit [3H]CPP radioligand at... 7523673
Glutamate NMDA receptor IC50 = 4500.0 nM 5.35 Agonistic activity at NMDA receptor of rat brain membrane using [3H]CPP as radio... 8759641
Glutamate NMDA receptor IC50 = 4500.0 nM 5.35 Binding affinity by measuring displacement of [3H]CPP from NMDA receptor in rat ... -
Glutamate NMDA receptor EC50 = 12000.0 nM 4.92 The compound was evaluated for agonist activity at NMDA receptor in rat cortical... 8759641
Rattus norvegicus EC50 = 12000.0 nM 4.92 Evaluated for effective concentration in, in vitro electrophysiological model in... 9873391

Literature References

PubMed DOI Target Context # Activities
8759641 10.1021/jm9602569 Glutamate NMDA receptor 3
7523673 10.1021/jm00046a009 Glutamate NMDA receptor 2
8759641 10.1021/jm9602569 Metabotropic glutamate receptor 6 1
- 10.1016/S0960-894X(00)80035-9 Glutamate receptor ionotropic, kainate 1
- 10.1016/S0960-894X(00)80035-9 Glutamate NMDA receptor 1
1533422 10.1021/jm00086a004 Glutamate NMDA receptor 1
9873391 10.1016/s0960-894x(98)00264-9 Rattus norvegicus 1
9873391 10.1016/s0960-894x(98)00264-9 Metabotropic glutamate receptor 4 1
9873391 10.1016/s0960-894x(98)00264-9 Metabotropic glutamate receptor 2 1
9873391 10.1016/s0960-894x(98)00264-9 Metabotropic glutamate receptor 1 1
8759641 10.1021/jm9602569 Glutamate receptor ionotropic, kainate 1
8759641 10.1021/jm9602569 Glutamate receptor ionotropic, AMPA 1
8568805 10.1021/jm950393q Glutamate NMDA receptor 1
8759641 10.1021/jm9602569 Metabotropic glutamate receptor 4 1
8759641 10.1021/jm9602569 Metabotropic glutamate receptor 2 1
8759641 10.1021/jm9602569 Metabotropic glutamate receptor 1 1
7523673 10.1021/jm00046a009 Rattus norvegicus 1
7523673 10.1021/jm00046a009 Glutamate receptor ionotropic, AMPA 1
8568805 10.1021/jm950393q Rattus norvegicus 1
8568805 10.1021/jm950393q Glutamate receptor ionotropic, kainate 1

Data from ChEMBL 36 via Core Engine