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Compound Detail

CHEMBL323560

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COc1cc(C(C)=O)ccc1OCCCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323560
Phase Preclinical
Structure Type MOL
InChI Key FIMXBJKPXSYVFH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
6.54
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31F2NO3
MW 491.58
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.66

Activity Summary

Kd 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 Kd 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus Kd = 3.981 nM 8.4 Calcium channel-blocking activity by determined by ability to antagonize calcium... 1920352

Literature References

PubMed DOI Target Context # Activities
1920352 10.1021/jm00114a009 Rattus norvegicus 2
1920352 10.1021/jm00114a009 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine