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Compound Detail

CHEMBL5273123

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Cc1cc(Cn2nc(Br)cc2Cl)cc(=O)n1C[C@H]1C[C@@H]1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5273123
Phase Preclinical
Structure Type MOL
InChI Key SKDDVCIQXLNTPS-VXGBXAGGSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

381.7
MW (Da)
2.98
ALogP
5
HBA
0
HBD
63.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14BrClN4O
MW 381.66
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.37

Activity Summary

EC50 3 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, NMDA 2A
CHEMBL1972
 EC50 6.05 6.05 900.0 1
Glutamate receptor ionotropic, NMDA 2C
CHEMBL4109
 EC50 5.72 5.72 1900.0 1
Glutamate receptor ionotropic, NMDA 2D
CHEMBL2591
 EC50 5.29 5.29 5100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 28.0 mL.min-1.g-1 Homo sapiens
CL 14.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, NMDA 2A EC50 = 900.0 nM 6.05 Positive allosteric modulator activity at GluN2A NMDA receptor (unknown origin) ... 36640594
Glutamate receptor ionotropic, NMDA 2C EC50 = 1900.0 nM 5.72 Positive allosteric modulator activity at GluN2C NMDA receptor (unknown origin) ... 36640594
Glutamate receptor ionotropic, NMDA 2D EC50 = 5100.0 nM 5.29 Positive allosteric modulator activity at GluN2D NMDA receptor (unknown origin) ... 36640594

Literature References

PubMed DOI Target Context # Activities
36640594 10.1016/j.bmc.2022.117150 ADMET 11
36640594 10.1016/j.bmc.2022.117150 Glutamate receptor ionotropic, NMDA 2A 2
36640594 10.1016/j.bmc.2022.117150 Glutamate receptor ionotropic, NMDA 2B 2
36640594 10.1016/j.bmc.2022.117150 Glutamate receptor ionotropic, NMDA 2C 2
36640594 10.1016/j.bmc.2022.117150 Glutamate receptor ionotropic, NMDA 2D 2
36640594 10.1016/j.bmc.2022.117150 No relevant target 1
36640594 10.1016/j.bmc.2022.117150 Glutamate receptor 2 1
36640594 10.1016/j.bmc.2022.117150 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine