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Compound Detail

CHEMBL287327

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O=C(Nc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL287327
Phase Preclinical
Structure Type MOL
InChI Key UCKHICKHGAOGAP-UONOGXRCSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

380.2
MW (Da)
4.13
ALogP
3
HBA
4
HBD
90.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15Cl2N3O3
MW 380.23
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.91

Activity Summary

IC50 7 meas. best 8.4
Ki 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 Ki 8.7 8.7 2.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 8.4 8.1225 4.0 4
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 IC50 8.4 8.2133 4.0 3
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 Ki 8.2 8.2 6.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor Ki = 2.0 nM 8.7 Affinity for the glycine binding site of NMDA receptor by inhibition of [3H]5,7-... 7966156
Glutamate receptor ionotropic, NMDA 1 IC50 = 4.0 nM 8.4 Inhibition of the binding of [3H]L-689,560 ([3H]-4) to the strychnine-insensitiv... 8182696
Glutamate NMDA receptor IC50 = 4.0 nM 8.4 Displacement of [3H]L-689,560 from NMDA receptor glycine site of rat brain membr... -
Glutamate NMDA receptor IC50 = 4.0 nM 8.4 Tested for the binding affinity at glycine recognition site of the NMDA receptor... -
Glutamate receptor ionotropic, NMDA 1 Ki = 6.31 nM 8.2 Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-... 9083472
Glutamate receptor ionotropic, NMDA 1 IC50 = 7.4 nM 8.13 Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes... 1534584
Glutamate receptor ionotropic, NMDA 1 IC50 = 7.8 nM 8.11 Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor ... 9526557
Glutamate NMDA receptor IC50 = 7.8 nM 8.11 In vitro inhibition of [3H]glycine at NMDA receptor 7990104
Glutamate NMDA receptor IC50 = 26.0 nM 7.58 Binding affinity at the glycine binding site of the N-methyl-D-aspartate glutama... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.1016/S0960-894X(00)80093-1 Mus musculus 2
7990104 10.1021/jm00050a001 Glutamate NMDA receptor 2
7990104 10.1021/jm00050a001 Mus musculus 2
- 10.1016/S0960-894X(01)80897-0 Glutamate NMDA receptor 1
- 10.1016/S0960-894X(00)80093-1 Unchecked 1
- 10.1016/S0960-894X(00)80093-1 Rattus norvegicus 1
- 10.1016/S0960-894X(00)80093-1 Glutamate NMDA receptor 1
9083472 10.1021/jm960644a Mus musculus 1
9083472 10.1021/jm960644a Glutamate receptor ionotropic, NMDA 1 1
- 10.1016/S0960-894X(01)80897-0 No relevant target 1
- 10.1016/S0960-894X(01)80897-0 Rattus norvegicus 1
8182696 10.1021/jm00036a002 Glutamate receptor ionotropic, NMDA 1 1
1534584 10.1021/jm00089a004 Glutamate NMDA receptor 1
1534584 10.1021/jm00089a004 Glutamate receptor ionotropic, NMDA 1 1
9526557 10.1021/jm970416w Glutamate receptor ionotropic, NMDA 1 1
- 10.1016/S0960-894X(01)80586-2 Glutamate NMDA receptor 1
7966156 10.1021/jm00049a015 Glutamate NMDA receptor 1
8182696 10.1021/jm00036a002 Mus musculus 1

Data from ChEMBL 36 via Core Engine