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Compound Detail

CHEMBL1084746

KAZINOL U
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CC(C)=CCc1c([C@H]2CCc3ccc(O)cc3O2)ccc(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1084746
Name KAZINOL U
Phase Preclinical
Structure Type MOL
InChI Key MVHAAGZZSATGDD-GOSISDBHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
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 3 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 IC50 4.38 4.38 41700.0 1
Hep 3B2
CHEMBL4296437
 IC50 4.29 4.29 51100.0 1
Estrogen receptor
CHEMBL206
 IC50 4.24 4.24 57200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta IC50 = 41700.0 nM 4.38 Displacement of [3H]17-beta-estradiol from human recombinant full length ERbeta 20493686
Hep 3B2 IC50 = 51100.0 nM 4.29 Cytotoxicity against human Hep3B cells by MTT assay 28371676
Estrogen receptor IC50 = 57200.0 nM 4.24 Displacement of [3H]17-beta-estradiol from human recombinant full length ERalpha 20493686

Literature References

PubMed DOI Target Context # Activities
20493686 10.1016/j.bmcl.2010.04.064 MCF7 4
20493686 10.1016/j.bmcl.2010.04.064 Estrogen receptor beta 2
20493686 10.1016/j.bmcl.2010.04.064 Estrogen receptor 2
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
20493686 10.1016/j.bmcl.2010.04.064 Unchecked 1

Data from ChEMBL 36 via Core Engine