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Compound Detail

CHEMBL3958619

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C[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3958619
Phase Preclinical
Structure Type MOL
InChI Key BMQCLTSPZXCHIP-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
3.87
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.70
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 C21H19F3N4O2
MW 416.40
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 6.46 6.46 348.0 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 = 348.0 nM 6.46 FRET-Based Membrane Potential Assay: Two days prior to the experiment, frozen HE... -

Data from ChEMBL 36 via Core Engine