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Compound Detail

CHEMBL561840

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CC1(C)C=Cc2cc(/C=C/C(=O)c3ccc(O)cc3O)ccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL561840
Phase Preclinical
Structure Type MOL
InChI Key TUHJQMZJOMZXJO-XVNBXDOJSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
4.18
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.66
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 C20H18O4
MW 322.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.68

Activity Summary

IC50 4 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.66 5.66 2200.0 1
Unchecked
CHEMBL612545
 IC50 5.26 5.2 5500.0 2
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.35 4.35 44300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 2200.0 nM 5.66 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells 32208222
Unchecked IC50 = 5500.0 nM 5.26 Inhibition of LPS-induced NF-kappaB (unknown origin) transactivation expressed i... 28140583
Unchecked IC50 = 7270.0 nM 5.14 Inhibition of LPS-induced NF-kappaB transcription (unknown origin) expressed in ... 28522265
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 44300.0 nM 4.35 Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate 24047800

Literature References

PubMed DOI Target Context # Activities
28140583 10.1021/acs.jnatprod.6b00783 Unchecked 2
28522265 10.1016/j.bmc.2017.05.009 Unchecked 2
32208222 10.1016/j.ejmech.2020.112216 RAW264.7 1
18603336 10.1016/j.ejmech.2008.05.032 NON-PROTEIN TARGET 1
28140583 10.1021/acs.jnatprod.6b00783 HepG2 1
28140583 10.1021/acs.jnatprod.6b00783 RAW264.7 1
28140583 10.1021/acs.jnatprod.6b00783 Nuclear factor erythroid 2-related factor 2 1
28140583 10.1021/acs.jnatprod.6b00783 Tyrosine-protein phosphatase non-receptor type 1 1
28140583 10.1021/acs.jnatprod.6b00783 Tyrosinase 1
28835349 10.1016/j.bmc.2017.08.018 Nuclear factor erythroid 2-related factor 2 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 RAW264.7 1
28522265 10.1016/j.bmc.2017.05.009 HEK-293T 1
28522265 10.1016/j.bmc.2017.05.009 L02 1
28522265 10.1016/j.bmc.2017.05.009 HepG2 1
28522265 10.1016/j.bmc.2017.05.009 SW480 1
28522265 10.1016/j.bmc.2017.05.009 MCF7 1
24047800 10.1016/j.bmcl.2013.08.102 Tyrosine-protein phosphatase non-receptor type 1 1
18603336 10.1016/j.ejmech.2008.05.032 MCF7 1

Data from ChEMBL 36 via Core Engine