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Compound Detail

CHEMBL5435296

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CC(C)=CCC/C(C)=C\CC/C(C)=C\Cc1c(O)c2ccccc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5435296
Phase Preclinical
Structure Type MOL
InChI Key NJJDBBUWWOAOLD-PCCVJEDISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
6.46
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H30O3
MW 366.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.46

Activity Summary

IC50 1 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vitamin K epoxide reductase complex subunit 1
CHEMBL1930
 IC50 7.01 7.01 98.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vitamin K epoxide reductase complex subunit 1 IC50 = 98.0 nM 7.01 Inhibition of recombinant human wild-type VKORC1 expressed in Pichia pastoris me... 37741121

Literature References

PubMed DOI Target Context # Activities
37741121 10.1016/j.bmc.2023.117453 Vitamin K epoxide reductase complex subunit 1 1

Data from ChEMBL 36 via Core Engine