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Compound Detail

CHEMBL3356815

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CN(C(=N)Nc1cccc2ccccc12)c1cccc(SC(F)(F)F)c1

Basic Information

ChEMBL ID CHEMBL3356815
Phase Preclinical
Structure Type MOL
InChI Key RNCGNCXPAOYUCF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
5.93
ALogP
2
HBA
2
HBD
39.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16F3N3S
MW 375.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.32

Activity Summary

Ki 1 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
Ki 6.35 6.35 447.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor Ki = 447.0 nM 6.35 Displacement of [3H]TCP from rat brain NMDA receptor 25499436

Literature References

PubMed DOI Target Context # Activities
25499436 10.1016/j.bmcl.2014.11.066 Glutamate NMDA receptor 2

Data from ChEMBL 36 via Core Engine