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Compound Detail

CHEMBL5403460

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CC(C)=CCc1cc([C@@H]2CCc3ccc(O)cc3O2)cc(CC=C(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403460
Phase Preclinical
Structure Type MOL
InChI Key QYAQGBIWBQXKBE-QHCPKHFHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
6.18
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.61
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30O3
MW 378.51
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.62

Activity Summary

IC50 2 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 5.54 5.54 2910.0 1
HepG2
CHEMBL395
 IC50 4.91 4.91 12320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 2910.0 nM 5.54 Cytotoxicity against human Hep3B cells assessed as inhibition of cell proliferat... 36549116
HepG2 IC50 = 12320.0 nM 4.91 Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat... 36549116

Literature References

PubMed DOI Target Context # Activities
36549116 10.1016/j.ejmech.2022.115006 Hep 3B2 1
36549116 10.1016/j.ejmech.2022.115006 HepG2 1

Data from ChEMBL 36 via Core Engine