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Compound Detail

CHEMBL3350845

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

Basic Information

ChEMBL ID CHEMBL3350845
Phase Preclinical
Structure Type MOL
InChI Key NMUVIUSWLTWQPR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
4.46
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.55
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 C21H24F3NO4
MW 411.42
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.69

Activity Summary

Ki 1 meas. best 8.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL3762
 Ki 8.67 8.67 2.1 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 = 2.15 nM 8.67 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