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Compound Detail

CHEMBL3799694

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CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3799694
Phase Preclinical
Structure Type MOL
InChI Key MQDBLHZAPZLITE-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

419.8
MW (Da)
2.73
ALogP
7
HBA
1
HBD
81.3
PSA (Ų)
0.70
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 C15H13ClF3N5O2S
MW 419.82
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.08

Activity Summary

EC50 6 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; GRIN1/GRIN2A
CHEMBL1907604
 EC50 6.36 6.36 436.0 2
Glutamate receptor 2
CHEMBL4016
 EC50 4.43 4.2825 37000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; GRIN1/GRIN2A EC50 = 436.0 nM 6.36 Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed ... 26919761
Glutamate NMDA receptor; GRIN1/GRIN2A EC50 = 440.0 nM 6.36 Positive allosteric modulation of GluN1/GluN2A receptor (unknown origin) express... 28105280
Glutamate receptor 2 EC50 = 37000.0 nM 4.43 Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox... 26919761
Glutamate receptor 2 EC50 = 37000.0 nM 4.43 Positive allosteric modulation of human GluA2 receptor flip isoform assessed as ... 28105280
Glutamate receptor 2 EC50 = 73000.0 nM 4.14 Positive allosteric modulation of human GluA2 receptor flop isoform assessed as ... 28105280
Glutamate receptor 2 EC50 = 73200.0 nM 4.13 Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox... 26919761

Literature References

PubMed DOI Target Context # Activities
26919761 10.1021/acs.jmedchem.5b02010 Glutamate receptor 2 4
28105280 10.1021/acsmedchemlett.6b00388 Glutamate receptor 2 4
26919761 10.1021/acs.jmedchem.5b02010 Glutamate NMDA receptor; GRIN1/GRIN2A 2
28105280 10.1021/acsmedchemlett.6b00388 Glutamate NMDA receptor; GRIN1/GRIN2A 2
26919761 10.1021/acs.jmedchem.5b02010 MDCK 1
26919761 10.1021/acs.jmedchem.5b02010 Unchecked 1

Data from ChEMBL 36 via Core Engine