Compound Detail
CHEMBL395428
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CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL395428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZXULBWGROURAF-IKNLXHIFSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
456.7
MW (Da)
7.23
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Ki 2 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.22 | 5.22 | 6000.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of 15-LOX (unknown origin) | 28318946 |
| Unchecked | Ki | = | 4000.0 | nM | 5.4 | Metabolic Measurements: Glucose in tail blood was measured using a glucometer (O... | - |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 6000.0 | nM | 5.22 | Metabolic Measurements: Glucose in tail blood was measured using a glucometer (O... | - |
| 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 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17481895 | 10.1016/j.bmcl.2007.04.034 | Rattus norvegicus | 3 |
| 23013292 | 10.1021/np300009w | Brain | 2 |
| 23013292 | 10.1021/np300009w | ADMET | 2 |
| 31774676 | 10.1021/acs.jnatprod.9b00538 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 31774676 | 10.1021/acs.jnatprod.9b00538 | Polyunsaturated fatty acid lipoxygenase ALOX15B | 2 |
| 31774676 | 10.1021/acs.jnatprod.9b00538 | Prostaglandin G/H synthase 1 | 2 |
| 31774676 | 10.1021/acs.jnatprod.9b00538 | Prostaglandin G/H synthase 2 | 2 |
| 23013292 | 10.1021/np300009w | Plasma | 1 |
| 28318946 | 10.1016/j.bmcl.2017.03.017 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
Data from ChEMBL 36 via Core Engine