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Compound Detail

CHEMBL19404

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COc1cc2[nH]c(O)nc2cc1C#CCN1CCC(Cc2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19404
Phase Preclinical
Structure Type MOL
InChI Key KMRDOZYIDUQFKP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
3.72
ALogP
4
HBA
2
HBD
61.4
PSA (Ų)
0.66
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 C23H24FN3O2
MW 393.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 IC50 8.05 8.05 9.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; Grin1/Grin2b IC50 = 9.0 nM 8.05 Binding affinity against NR1A/2B receptor in rat brains by [3H]ifenprodil displa... 14980668

Literature References

PubMed DOI Target Context # Activities
14980668 10.1016/j.bmcl.2003.12.049 Rattus norvegicus 2
14980668 10.1016/j.bmcl.2003.12.049 Glutamate NMDA receptor; Grin1/Grin2b 1

Data from ChEMBL 36 via Core Engine