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Compound Detail

CHEMBL442147

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CC(=O)O[C@H]1c2ccc(CN(C)C)n2-c2ccccc2S[C@H]1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL442147
Phase Preclinical
Structure Type MOL
InChI Key KCEKMNJYZIZWOQ-GOTSBHOMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
4.99
ALogP
5
HBA
0
HBD
34.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N2O2S
MW 392.52
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.13

Activity Summary

IC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent L-type calcium channel subunit alpha-1D
CHEMBL4132
 IC50 5.3 5.3 5011.9 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 = 5011.87 nM 5.3 Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex ho... 9016337

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