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Compound Detail

CHEMBL130895

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COc1ccc(-c2c(O)nc3cc(Cl)ccc3c2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130895
Phase Preclinical
Structure Type MOL
InChI Key MHXSGWXGDDQYCG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

301.7
MW (Da)
3.98
ALogP
4
HBA
2
HBD
62.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12ClNO3
MW 301.73
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.48

Activity Summary

IC50 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 IC50 6.38 6.38 421.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor IC50 = 421.0 nM 6.38 Affinity for the glycine binding site on rat N-methyl-D-aspartate glutamate rece... 9406596

Literature References

PubMed DOI Target Context # Activities
9406596 10.1021/jm970417o Albumin 1
9406596 10.1021/jm970417o Mus musculus 1
9406596 10.1021/jm970417o Glutamate NMDA receptor 1
9406596 10.1021/jm970417o No relevant target 1

Data from ChEMBL 36 via Core Engine