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Compound Detail

CHEMBL3616491

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CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3616491
Phase Preclinical
Structure Type MOL
InChI Key YGCCASGFIOIXIN-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.09
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.63
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 C20H18O5
MW 338.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 1.87

Activity Summary

IC50 3 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 4.05 4.05 88500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 88500.0 nM 4.05 Cytotoxicity against human A-375 cells assessed as reduction in cell viability i... 35271771

Literature References

PubMed DOI Target Context # Activities
35271771 10.1021/acs.jnatprod.1c01035 ADMET 2
28140583 10.1021/acs.jnatprod.6b00783 Nuclear factor erythroid 2-related factor 2 1
35271771 10.1021/acs.jnatprod.1c01035 HCT-116 1
35271771 10.1021/acs.jnatprod.1c01035 A-375 1
33170684 10.1021/acs.jnatprod.0c00932 Listeria monocytogenes 1
28140583 10.1021/acs.jnatprod.6b00783 SW480 1
28140583 10.1021/acs.jnatprod.6b00783 MCF7 1
28140583 10.1021/acs.jnatprod.6b00783 A549 1
28140583 10.1021/acs.jnatprod.6b00783 HepG2 1
28140583 10.1021/acs.jnatprod.6b00783 Unchecked 1
28140583 10.1021/acs.jnatprod.6b00783 RAW264.7 1
26351039 10.1016/j.bmcl.2015.08.059 Unchecked 1
28140583 10.1021/acs.jnatprod.6b00783 Tyrosinase 1
28140583 10.1021/acs.jnatprod.6b00783 Tyrosine-protein phosphatase non-receptor type 1 1
28522265 10.1016/j.bmc.2017.05.009 Mushroom tyrosinase 1
28522265 10.1016/j.bmc.2017.05.009 Tyrosine-protein phosphatase non-receptor type 1 1
28522265 10.1016/j.bmc.2017.05.009 Unchecked 1
28522265 10.1016/j.bmc.2017.05.009 RAW264.7 1
28522265 10.1016/j.bmc.2017.05.009 HepG2 1
28522265 10.1016/j.bmc.2017.05.009 SW480 1

Data from ChEMBL 36 via Core Engine