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Compound Detail

CHEMBL232935

2'-O-DEMETHYLBIDWILLOL B
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CC(C)=CCc1c(O)ccc(-c2cc3ccc(O)cc3o2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL232935
Name 2'-O-DEMETHYLBIDWILLOL B
Phase Preclinical
Structure Type MOL
InChI Key JTWAOWXXBMXCGP-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
4.73
ALogP
4
HBA
3
HBD
73.8
PSA (Ų)
0.61
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 C19H18O4
MW 310.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 1.73

Activity Summary

IC50 3 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.07 5.07 8600.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.04 4.955 9200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8600.0 nM 5.07 Inhibition of alpha-Glucosidase (unknown origin) using pNPG as substrate incubat... 32196343
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 9200.0 nM 5.04 Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherich... 32196343
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 13600.0 nM 4.87 Inhibition of PTP1B 17517504

Literature References

PubMed DOI Target Context # Activities
28835349 10.1016/j.bmc.2017.08.018 Nuclear factor erythroid 2-related factor 2 2
32196343 10.1021/acs.jnatprod.9b00262 Tyrosine-protein phosphatase non-receptor type 1 2
32196343 10.1021/acs.jnatprod.9b00262 Unchecked 2
17517504 10.1016/j.bmcl.2007.05.005 Tyrosine-protein phosphatase non-receptor type 1 1
28522265 10.1016/j.bmc.2017.05.009 MCF7 1
28522265 10.1016/j.bmc.2017.05.009 SW480 1
28522265 10.1016/j.bmc.2017.05.009 HepG2 1
28522265 10.1016/j.bmc.2017.05.009 RAW264.7 1
28522265 10.1016/j.bmc.2017.05.009 Unchecked 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 Mushroom tyrosinase 1
28835349 10.1016/j.bmc.2017.08.018 HepG2 1
32196343 10.1021/acs.jnatprod.9b00262 HepG2 1

Data from ChEMBL 36 via Core Engine