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Compound Detail

CHEMBL3966561

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Cc1ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1-c1cncnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3966561
Phase Preclinical
Structure Type MOL
InChI Key VYVHXEDNZYVVKU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

420.8
MW (Da)
3.38
ALogP
7
HBA
0
HBD
78.0
PSA (Ų)
0.51
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 C18H12ClF3N6O
MW 420.78
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.76

Activity Summary

EC50 1 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; GRIN1/GRIN2A
CHEMBL1907604
 EC50 5.01 5.01 9800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; GRIN1/GRIN2A EC50 = 9800.0 nM 5.01 Positive allosteric modulation of GluN1/GluN2A receptor (unknown origin) express... 28105280

Literature References

PubMed DOI Target Context # Activities
28105280 10.1021/acsmedchemlett.6b00388 Glutamate receptor 2 2
28105280 10.1021/acsmedchemlett.6b00388 Glutamate NMDA receptor; GRIN1/GRIN2A 2

Data from ChEMBL 36 via Core Engine