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Compound Detail

CHEMBL3950810

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

Basic Information

ChEMBL ID CHEMBL3950810
Phase Preclinical
Structure Type MOL
InChI Key XVBZCTDRLDACGG-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
4.51
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.64
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 C23H23F3N4O2
MW 444.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 6.4 6.4 402.0 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 = 402.0 nM 6.4 FRET-Based Membrane Potential Assay: Two days prior to the experiment, frozen HE... -

Data from ChEMBL 36 via Core Engine