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Compound Detail

CHEMBL3350842

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CCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3350842
Phase Preclinical
Structure Type MOL
InChI Key VTWLUKJUJHDRPR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
6.02
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32F3NO4
MW 467.53
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -0.53

Activity Summary

Ki 1 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL3762
 Ki 8.62 8.62 2.4 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 = 2.4 nM 8.62 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