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Compound Detail

CHEMBL254439

COCHINCHINENENE C
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COc1cc(O)ccc1CCC(c1ccc(O)cc1)c1c(/C=C/c2ccc(O)cc2)cc(O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254439
Name COCHINCHINENENE C
Phase Preclinical
Structure Type MOL
InChI Key BADBXHHJFGZPSY-ZZXKWVIFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

498.6
MW (Da)
6.46
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C31H30O6
MW 498.58
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness 0.80

Activity Summary

IC50 1 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 IC50 4.57 4.57 26700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin IC50 = 26700.0 nM 4.57 Inhibition of human thrombin 17883259

Literature References

PubMed DOI Target Context # Activities
17883259 10.1021/np070260v Helicobacter pylori 1
17883259 10.1021/np070260v Prothrombin 1
17883259 10.1021/np070260v Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine