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Compound Detail

CHEMBL3945685

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Cc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3945685
Phase Preclinical
Structure Type MOL
InChI Key XACULFLTNACYQS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.8
MW (Da)
3.86
ALogP
6
HBA
0
HBD
52.2
PSA (Ų)
0.68
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 C15H12ClF3N4OS
MW 388.80
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.81

Activity Summary

EC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; GRIN1/GRIN2A
CHEMBL1907604
 EC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; GRIN1/GRIN2A EC50 = 270.0 nM 6.57 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