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Compound Detail

CHEMBL3915774

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O=C(O)C1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3915774
Phase Preclinical
Structure Type MOL
InChI Key ADXUUSOTCRBZGI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
5.60
ALogP
3
HBA
1
HBD
60.9
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H32N2O3
MW 504.63
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.52

Activity Summary

IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent N-type calcium channel subunit alpha-1B
CHEMBL5107
 IC50 6.85 6.745 140.0 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 = 140.0 nM 6.85 Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells... -
Voltage-dependent N-type calcium channel subunit alpha-1B IC50 = 230.0 nM 6.64 Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 ce... -

Data from ChEMBL 36 via Core Engine