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Compound Detail

CHEMBL136466

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CCOC1(OCC)C2c3cc(C(F)(F)F)ccc3C([n+]3ccccc32)C1(C)C.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136466
Phase Preclinical
Structure Type MOL
InChI Key VSKPSWRFSWDWRR-UHFFFAOYSA-M
Parent Compound CHEMBL1180651
Active Moiety CHEMBL1180651
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
4.84
ALogP
2
HBA
0
HBD
22.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25ClF3NO2
MW 427.89
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.03

Activity Summary

Ki 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 Ki 6.4 6.4 401.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor Ki = 401.0 nM 6.4 Binding affinity was determined towards NMDA receptor using [3H]thienylcyclidine... 7528282

Literature References

PubMed DOI Target Context # Activities
7528282 10.1021/jm00052a003 Glutamate NMDA receptor 1

Data from ChEMBL 36 via Core Engine