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Compound Detail

CHEMBL318768

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COc1cc(C(C)=O)ccc1OCCCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318768
Phase Preclinical
Structure Type MOL
InChI Key CFVVTFLCALCNSI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
6.88
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35F2NO3
MW 507.62
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.66

Activity Summary

Kd 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 Kd 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus Kd = 2.512 nM 8.6 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