Compound Detail
CHEMBL464466
ARJUNOLIC ACID Enter ChEMBL ID:
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL464466 |
| Name | ARJUNOLIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWNHLTKFBKYDOJ-DDHMHSPCSA-N |
7
Targets
10
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
488.7
MW (Da)
5.18
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.82
Ki 2 meas. best 5.16
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.16 | 5.16 | 7000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.08 | 5.08 | 8300.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.82 | 4.82 | 15170.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.44 | 4.44 | 36420.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 4.25 | 4.25 | 56310.0 | 1 |
| Hepatocyte CHEMBL3140324 | IC50 | 4.23 | 4.23 | 58400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 7000.0 | nM | 5.16 | Metabolic Measurements: Glucose in tail blood was measured using a glucometer (O... | - |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 8300.0 | nM | 5.08 | Metabolic Measurements: Glucose in tail blood was measured using a glucometer (O... | - |
| RAW264.7 | IC50 | = | 15170.0 | nM | 4.82 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 31301930 |
| HT-29 | IC50 | = | 36420.0 | nM | 4.44 | Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth inc... | 36846362 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 42000.0 | nM | 4.38 | Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decr... | 31774676 |
| PANC-1 | IC50 | = | 56310.0 | nM | 4.25 | Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth in... | 36846362 |
| Hepatocyte | IC50 | = | 58400.0 | nM | 4.23 | Hepatoprotective activity against D-galactosamine/TNFalpha-induced cell death in... | 11277757 |
Literature References
Data from ChEMBL 36 via Core Engine