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Compound Detail

CHEMBL19769

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CC1CC(Cc2ccc(F)cc2)CC(C)N1CC#Cc1ccc2[nH]c(O)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19769
Phase Preclinical
Structure Type MOL
InChI Key WFBYLXILHXZFDH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
4.49
ALogP
3
HBA
2
HBD
52.1
PSA (Ų)
0.65
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 C24H26FN3O
MW 391.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.46

Activity Summary

IC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 IC50 6.8 6.8 157.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; Grin1/Grin2b IC50 = 157.0 nM 6.8 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