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Compound Detail

CHEMBL122220

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COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122220
Phase Preclinical
Structure Type MOL
InChI Key RVAIAUUNPHNKKA-UHFFFAOYSA-O
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
3.36
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28F3N2O4+
MW 441.47
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.42

Activity Summary

Ki 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL3762
 Ki 5.48 5.48 3320.0 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-1C Ki = 3320.0 nM 5.48 Inhibition of [3H](+)-PN200-110 binding to L-type calcium channel 1,4-DHP bindin... 8246246

Literature References

PubMed DOI Target Context # Activities
8246246 10.1021/jm00075a034 Voltage-dependent L-type calcium channel subunit alpha-1C 1

Data from ChEMBL 36 via Core Engine