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Compound Detail

CHEMBL3221243

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CC1=C(C(=O)SC(C)(C)C)C(c2ccc(Br)cc2)C=C(c2ccc(C)cc2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3221243
Phase Preclinical
Structure Type MOL
InChI Key UNQJQSRUEFSRIG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

456.4
MW (Da)
6.82
ALogP
3
HBA
1
HBD
29.1
PSA (Ų)
0.55
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26BrNOS
MW 456.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.37

Activity Summary

IC50 1 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent L-type calcium channel subunit alpha-1D
CHEMBL4138
 IC50 4.22 4.22 59600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-dependent L-type calcium channel subunit alpha-1D IC50 = 59600.0 nM 4.22 Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ i... 24754640

Literature References

PubMed DOI Target Context # Activities
24754640 10.1021/jm500263v SH-SY5Y 6
- 10.1039/C3MD20345J SH-SY5Y 5
24754640 10.1021/jm500263v Voltage-dependent L-type calcium channel subunit alpha-1D 1
24754640 10.1021/jm500263v Voltage-dependent L-type calcium channel subunit alpha-1C 1

Data from ChEMBL 36 via Core Engine