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Compound Detail

CHEMBL3800532

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CCN(Cc1cc(=O)n2nc(C)sc2n1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3800532
Phase Preclinical
Structure Type MOL
InChI Key GYQFNGUZPFMLGJ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
2.63
ALogP
6
HBA
0
HBD
50.5
PSA (Ų)
0.74
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 C15H15FN4OS
MW 318.38
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -2.58

Activity Summary

EC50 3 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor 2
CHEMBL4016
 EC50 6.08 5.78 830.0 2
Glutamate NMDA receptor; GRIN1/GRIN2A
CHEMBL1907604
 EC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor 2 EC50 = 830.0 nM 6.08 Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox... 26919761
Glutamate NMDA receptor; GRIN1/GRIN2A EC50 = 900.0 nM 6.05 Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed ... 26919761
Glutamate receptor 2 EC50 = 3300.0 nM 5.48 Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox... 26919761

Literature References

PubMed DOI Target Context # Activities
26919761 10.1021/acs.jmedchem.5b02010 Glutamate receptor 2 4
26919761 10.1021/acs.jmedchem.5b02010 Glutamate NMDA receptor; GRIN1/GRIN2A 2
26919761 10.1021/acs.jmedchem.5b02010 Glutamate NMDA receptor; GRIN1/GRIN2B 1
26919761 10.1021/acs.jmedchem.5b02010 MDCK 1
26919761 10.1021/acs.jmedchem.5b02010 No relevant target 1

Data from ChEMBL 36 via Core Engine