Compound Detail
CHEMBL487412
METHYL OLEANOLATE Enter ChEMBL ID:
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COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL487412 |
| Name | METHYL OLEANOLATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTXWOKJOAGWCSN-JBYJGCOVSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
470.7
MW (Da)
7.32
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 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 | 4440.0 | 3 |
| A549 CHEMBL392 | IC50 | 4.25 | 4.165 | 55700.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.04 | 4.04 | 90600.0 | 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 | = | 4440.0 | nM | 5.35 | Inhibition of PTP1B by pNPP assay | 18707891 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 4440.0 | nM | 5.35 | Inhibition of PTP1B (unknown origin) | - |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 4440.0 | nM | 5.35 | Inhibition of PTP1B (unknown origin) | - |
| A549 | IC50 | = | 55700.0 | nM | 4.25 | Antiinflammatory activity against human A549 cells assessed as inhibition of IL-... | 15730243 |
| A549 | IC50 | = | 84000.0 | nM | 4.08 | Cytotoxicity against human A549 cells assessed as cell viability after 24 hrs by... | 15730243 |
| NON-PROTEIN TARGET | IC50 | = | 90600.0 | nM | 4.04 | Cytotoxicity against human Hep G2 cells after 48 hrs by WST-8 assay | 15730243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2832544 | 10.1021/np50054a031 | Unchecked | 5 |
| 2832544 | 10.1021/np50054a031 | Raji | 4 |
| 15730243 | 10.1021/np040072u | A549 | 2 |
| - | 10.1007/s00044-010-9529-5 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 18707891 | 10.1016/j.bmc.2008.07.080 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 32033878 | 10.1016/j.bmc.2019.115229 | Pseudomonas aeruginosa | 1 |
| 23662817 | 10.1021/jm301910a | Hepatitis C virus | 1 |
| - | 10.1007/s00044-012-0106-y | COLO 205 | 1 |
| - | 10.1007/s00044-012-0106-y | SW-620 | 1 |
| - | 10.1007/s00044-012-0106-y | SiHa | 1 |
| - | 10.1007/s00044-012-0106-y | HeLa | 1 |
| - | 10.1007/s00044-012-0106-y | A549 | 1 |
| - | 10.1007/s00044-012-0106-y | IMR-32 | 1 |
| 18707891 | 10.1016/j.bmc.2008.07.080 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 10794703 | 10.1021/jm000008j | Mus musculus | 1 |
| 15730243 | 10.1021/np040072u | NON-PROTEIN TARGET | 1 |
| 15730243 | 10.1021/np040072u | WI-38 VA13 | 1 |
| 15730243 | 10.1021/np040072u | ADMET | 1 |
| 10450948 | 10.1016/s0960-894x(99)00314-5 | Unchecked | 1 |
| 10450948 | 10.1016/s0960-894x(99)00314-5 | SK-MEL | 1 |
Data from ChEMBL 36 via Core Engine