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Compound Detail

CHEMBL4068141

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CC(C)=CCc1c(C2CCc3ccc(O)cc3O2)ccc(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068141
Phase Preclinical
Structure Type MOL
InChI Key MVHAAGZZSATGDD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
4.38
ALogP
4
HBA
3
HBD
69.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H22O4
MW 326.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 2.20

Activity Summary

IC50 1 meas. best 4.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 4.09 4.09 81200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 81200.0 nM 4.09 Cytotoxicity against human Hep3B cells by MTT assay 28371676

Literature References

PubMed DOI Target Context # Activities
28371676 10.1016/j.ejmech.2017.03.072 Hep 3B2 2
28371676 10.1016/j.ejmech.2017.03.072 HepG2 2
28371676 10.1016/j.ejmech.2017.03.072 A549 2
28371676 10.1016/j.ejmech.2017.03.072 MCF7 2

Data from ChEMBL 36 via Core Engine