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Compound Detail

CHEMBL233766

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CC1(C)C=Cc2c(ccc(-c3cc4ccc(O)cc4o3)c2O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL233766
Phase Preclinical
Structure Type MOL
InChI Key AOVQEAUIBICOLQ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
4.70
ALogP
4
HBA
2
HBD
62.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H16O4
MW 308.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 2.06

Activity Summary

IC50 3 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.51 5.35 3100.0 2
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.19 4.19 64900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3100.0 nM 5.51 Inhibition of LPS-induced NF-kappaB transcription (unknown origin) expressed in ... 28522265
Unchecked IC50 = 6400.0 nM 5.19 Inhibition of LPS-induced NF-kappaB (unknown origin) transactivation expressed i... 28140583
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 64900.0 nM 4.19 Inhibition of PTP1B 17517504

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
28835349 10.1016/j.bmc.2017.08.018 Nuclear factor erythroid 2-related factor 2 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 RAW264.7 1
28140583 10.1021/acs.jnatprod.6b00783 Nuclear factor erythroid 2-related factor 2 1
28140583 10.1021/acs.jnatprod.6b00783 Tyrosinase 1
28140583 10.1021/acs.jnatprod.6b00783 Tyrosine-protein phosphatase non-receptor type 1 1
17517504 10.1016/j.bmcl.2007.05.005 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 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

Data from ChEMBL 36 via Core Engine