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Compound Detail

CHEMBL114137

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COc1cccc(C#CCOC(=O)c2c(O)nc3cc(Cl)ccc3c2O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114137
Phase Preclinical
Structure Type MOL
InChI Key HECAGPOVSQDOSN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

383.8
MW (Da)
3.52
ALogP
6
HBA
2
HBD
88.9
PSA (Ų)
0.53
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 C20H14ClNO5
MW 383.79
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.84

Activity Summary

IC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 IC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor IC50 = 270.0 nM 6.57 Binding affinity towards NMDA receptor to displace [3H]-L-689,560 from rat corti... 8230129

Literature References

PubMed DOI Target Context # Activities
8230129 10.1021/jm00074a020 Glutamate NMDA receptor 1
8230129 10.1021/jm00074a020 Rattus norvegicus 1
8230129 10.1021/jm00074a020 Mus musculus 1

Data from ChEMBL 36 via Core Engine