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Compound Detail

CHEMBL4068000

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CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)cc(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068000
Phase Preclinical
Structure Type MOL
InChI Key DPLWUTYEBRKBLI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
5.30
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H26O6
MW 422.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 1.88

Activity Summary

IC50 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 4500.0 nM 5.35 Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate... 28522265

Literature References

PubMed DOI Target Context # Activities
28522265 10.1016/j.bmc.2017.05.009 Tyrosine-protein phosphatase non-receptor type 1 2
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 Mushroom tyrosinase 1
28835349 10.1016/j.bmc.2017.08.018 Nuclear factor erythroid 2-related factor 2 1
33753259 10.1016/j.bmcl.2021.127967 PANC-1 1
33753259 10.1016/j.bmcl.2021.127967 MIA PaCa-2 1
33753259 10.1016/j.bmcl.2021.127967 PSN1 1
33753259 10.1016/j.bmcl.2021.127967 Unchecked 1

Data from ChEMBL 36 via Core Engine