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Compound Detail

CHEMBL3954229

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CCN(CC)C(=O)CNC(=O)c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3954229
Phase Preclinical
Structure Type MOL
InChI Key VXATYEGAHCWNRC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
3.96
ALogP
5
HBA
1
HBD
84.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22F2N4O3
MW 428.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.77

Activity Summary

IC50 1 meas. best 6.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 6.45 6.45 354.0 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 = 354.0 nM 6.45 FRET-Based Membrane Potential Assay: Two days prior to the experiment, frozen HE... -

Data from ChEMBL 36 via Core Engine