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Compound Detail

CHEMBL321999

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CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCC(C)C)C1c1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL321999
Phase Preclinical
Structure Type MOL
InChI Key RDJPOCSFSZJJMV-KNTRCKAVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
5.15
ALogP
5
HBA
1
HBD
68.1
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
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 -1.06

Activity Summary

IC50 2 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated L-type calcium channel
CHEMBL2095229
 IC50 9.85 9.85 0.1 1
Cavia porcellus
CHEMBL369
 IC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated L-type calcium channel IC50 = 0.14 nM 9.85 Inhibition of [3H]nitrendipine binding to guinea pig ileal longitudinal smooth m... 3339603
Cavia porcellus IC50 = 15.0 nM 7.82 Inhibition of tonic (slow) component of K+ depolarization response in guinea pig... 3339603

Literature References

PubMed DOI Target Context # Activities
3339603 10.1021/jm00397a005 Voltage-gated L-type calcium channel 1
3339603 10.1021/jm00397a005 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine