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Compound Detail

CHEMBL3950690

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C[C@@H](O)CNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3950690
Phase Preclinical
Structure Type MOL
InChI Key ZXSQKTRBAITCDN-LLVKDONJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
3.55
ALogP
5
HBA
2
HBD
84.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16F3N3O3
MW 391.35
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.52

Activity Summary

IC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 6.51 6.51 311.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha IC50 = 311.0 nM 6.51 FRET-Based Membrane Potential Assay: Two days prior to the experiment, frozen HE... -

Data from ChEMBL 36 via Core Engine