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Compound Detail

CHEMBL154535

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O=C(O)C1NCCc2c(O)noc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL154535
Phase Preclinical
Structure Type MOL
InChI Key YRSIGIYXZNQZCI-UHFFFAOYSA-N
8
Targets
11
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

184.2
MW (Da)
-0.35
ALogP
5
HBA
3
HBD
95.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H8N2O4
MW 184.15
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.51

Activity Summary

Ki 7 meas. best 6.97
EC50 3 meas. best 4.46
IC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor 2
CHEMBL4016
 Ki 6.97 6.97 108.0 1
Glutamate receptor 1
CHEMBL3753
 Ki 6.75 6.75 180.0 1
Glutamate receptor 2
CHEMBL3503
 Ki 6.46 6.46 348.0 1
Unchecked
CHEMBL612545
 IC50 6.43 6.43 370.0 1
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 5.35 5.35 4480.0 1
Glutamate receptor 3
CHEMBL3504
 Ki 5.34 5.34 4520.0 1
Glutamate receptor 4
CHEMBL3505
 Ki 4.87 4.87 13530.0 1
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 Ki 4.53 4.53 29800.0 1
Glutamate receptor 2
CHEMBL3503
 EC50 4.46 4.46 34600.0 1
Glutamate receptor 1
CHEMBL3753
 EC50 4.08 4.08 82800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor 2 Ki = 108.0 nM 6.97 Displacement of [3H]AMPA from GluA2-S1S2 receptor 21067182
Glutamate receptor 1 Ki = 180.0 nM 6.75 Displacement of [3H[AMPA from rat recombinant GluA1o expressed in sS9 cells 21067182
Glutamate receptor 2 Ki = 348.0 nM 6.46 Displacement of [3H[AMPA from rat recombinant GluA2(R)o expressed in sS9 cells 21067182
Unchecked IC50 = 370.0 nM 6.43 Displacement of [3H]AMPA from AMPA receptor in rat brain membrane 21067182
Glutamate receptor ionotropic, kainate 1 Ki = 4480.0 nM 5.35 Displacement of [3H[SYM2081 from rat recombinant GluK1(Q)1b expressed in sS9 cel... 21067182
Glutamate receptor 3 Ki = 4520.0 nM 5.34 Displacement of [3H[AMPA from rat recombinant GluA3o expressed in sS9 cells 21067182
Glutamate receptor 4 Ki = 13530.0 nM 4.87 Displacement of [3H[AMPA from rat recombinant GluA4o expressed in sS9 cells 21067182
Glutamate receptor ionotropic, kainate 3 Ki = 29800.0 nM 4.53 Displacement of [3H[SYM2081 from rat recombinant GluK3a expressed in sS9 cells 21067182
Glutamate receptor 2 EC50 = 34600.0 nM 4.46 Agonist activity at rat recombinant GluA2(Q)i expressed in Xenopus laevis oocyte... 21067182
Glutamate receptor 1 EC50 = 82800.0 nM 4.08 Agonist activity at rat recombinant GluA1i expressed in Xenopus laevis oocytes b... 21067182

Literature References

PubMed DOI Target Context # Activities
21067182 10.1021/jm101218a Glutamate receptor 2 3
21067182 10.1021/jm101218a Unchecked 2
21067182 10.1021/jm101218a Glutamate receptor 1 2
21067182 10.1021/jm101218a Glutamate receptor 3 2
21067182 10.1021/jm101218a Glutamate receptor 4 2
6325690 10.1021/jm00371a005 Glutamate receptor ionotropic, kainate 1
21067182 10.1021/jm101218a Glutamate NMDA receptor 1
21067182 10.1021/jm101218a Glutamate receptor ionotropic, kainate 1 1
21067182 10.1021/jm101218a Glutamate receptor ionotropic, kainate 2 1
21067182 10.1021/jm101218a Glutamate receptor ionotropic, kainate 3 1

Data from ChEMBL 36 via Core Engine