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Compound Detail

CHEMBL4293756

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COc1ccccc1-n1nc(C2=CC(C)(C)OC(C)(C)C2)cc1-c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293756
Phase Preclinical
Structure Type MOL
InChI Key WPRLJZAJPBKBLN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

423.0
MW (Da)
6.56
ALogP
4
HBA
0
HBD
36.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27ClN2O2
MW 422.96
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.26

Activity Summary

IC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent N-type calcium channel subunit alpha-1B
CHEMBL4478
 IC50 8.52 6.55 3.0 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 = 3.0 nM 8.52 Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decr... 30337231
Voltage-dependent N-type calcium channel subunit alpha-1B IC50 = 26000.0 nM 4.58 Inhibition of high frequency stimulation-induced Cav2.2 (unknown origin) express... 30337231

Literature References

PubMed DOI Target Context # Activities
30337231 10.1016/j.bmcl.2018.10.007 Voltage-dependent N-type calcium channel subunit alpha-1B 3
30337231 10.1016/j.bmcl.2018.10.007 ADMET 2

Data from ChEMBL 36 via Core Engine