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Compound Detail

CHEMBL141207

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COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141207
Phase Preclinical
Structure Type MOL
InChI Key WBDNTJSRHDSPSR-KPKJPENVSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.51
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H22O4
MW 338.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.19

Activity Summary

IC50 8 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.52 4.934 3000.0 5
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.62 4.62 24000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.51 4.375 30900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of Micrococcus luteus IFO 3333 membrane NADH oxidase by absorbance ba... 37659218
Unchecked IC50 = 7400.0 nM 5.13 Inhibition of Escherichia coli HUT 215 membrane NADH oxidase by absorbance based... 37659218
Unchecked IC50 = 13900.0 nM 4.86 Inhibition of Pseudomonas aeruginosa JCM 2776 membrane NADH oxidase by absorbanc... 37659218
Unchecked IC50 = 23400.0 nM 4.63 Inhibition of Staphylococcus aureus IFO 3007 membrane NADH oxidase by absorbance... 37659218
NON-PROTEIN TARGET IC50 = 24000.0 nM 4.62 Antiinflammatory activity in RBL2H3 cells assessed as inhibition of degranulatio... 24316124
Unchecked IC50 = 29600.0 nM 4.53 Inhibition of Micrococcus luteus IFO 3333 membrane NADH-cytochrome c reductase b... 37659218
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 30900.0 nM 4.51 Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl ph... 19632832
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 57000.0 nM 4.24 Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate 24047800

Literature References

PubMed DOI Target Context # Activities
37659218 10.1016/j.bmc.2023.117454 Unchecked 5
- 10.1016/0960-894X(95)00053-V ADMET 4
- 10.1016/0960-894X(95)00053-V Leishmania major 4
37659218 10.1016/j.bmc.2023.117454 Pseudomonas aeruginosa 1
37659218 10.1016/j.bmc.2023.117454 Escherichia coli 1
37659218 10.1016/j.bmc.2023.117454 Micrococcus luteus 1
37659218 10.1016/j.bmc.2023.117454 Bacillus subtilis 1
37659218 10.1016/j.bmc.2023.117454 Staphylococcus aureus 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 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
28522265 10.1016/j.bmc.2017.05.009 MCF7 1
24316124 10.1016/j.bmcl.2013.11.044 NON-PROTEIN TARGET 1
24047800 10.1016/j.bmcl.2013.08.102 Tyrosine-protein phosphatase non-receptor type 1 1
19632832 10.1016/j.bmcl.2009.07.054 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine