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Compound Detail

CHEMBL287410

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COc1ccc(CCNCc2ccc3n2-c2ccccc2SC3C2=CCC(OC)(OC)C=C2)cc1OC

Basic Information

ChEMBL ID CHEMBL287410
Phase Preclinical
Structure Type MOL
InChI Key UIKNCHTVDFBRTA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

518.7
MW (Da)
5.85
ALogP
7
HBA
1
HBD
53.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34N2O4S
MW 518.68
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.04

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent L-type calcium channel subunit alpha-1D
CHEMBL4132
IC50 6.4 6.4 398.1 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
9016337 10.1021/jm9605647 Voltage-dependent L-type calcium channel subunit alpha-1D 1

Data from ChEMBL 36 via Core Engine