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Compound Detail

CHEMBL3896085

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O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2OC(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3896085
Phase Preclinical
Structure Type MOL
InChI Key BDLJJRBJTWUROT-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
6.74
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H32F2N2O2
MW 526.63
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.07

Activity Summary

IC50 2 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent N-type calcium channel subunit alpha-1B
CHEMBL5107
 IC50 6.72 6.595 190.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-dependent N-type calcium channel subunit alpha-1B IC50 = 190.0 nM 6.72 Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells... -
Voltage-dependent N-type calcium channel subunit alpha-1B IC50 = 340.0 nM 6.47 Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 ce... -

Data from ChEMBL 36 via Core Engine