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Compound Detail

CHEMBL4205952

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[2H]c1cc2ncc(-c3ccc(F)c(C)c3)cc2n1CC(=O)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205952
Phase Preclinical
Structure Type MOL
InChI Key ISGNQURUMOYRMQ-WHRKIXHSSA-N
Parent Compound CHEMBL4302264
Active Moiety CHEMBL4302264
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
3.24
ALogP
3
HBA
0
HBD
38.1
PSA (Ų)
0.74
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 C18H18FN3O
MW 312.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.02

Activity Summary

IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; GRIN1/GRIN2B
CHEMBL1907603
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; GRIN1/GRIN2B IC50 = 1.995 nM 8.7 Modulation of recombinant human GluN1/GluN2B NMDA receptor expressed in mammalia... 28947933

Literature References

PubMed DOI Target Context # Activities
28947933 10.1021/acsmedchemlett.7b00309 Glutamate NMDA receptor; GRIN1/GRIN2B 1

Data from ChEMBL 36 via Core Engine