Compound Detail
CHEMBL400807
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C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
Basic Information
| ChEMBL ID | CHEMBL400807 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQLVFSAGQJTQCK-CAKNJAFZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
414.6
MW (Da)
5.71
ALogP
3
HBA
1
HBD
38.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 4.6 | 4.6 | 25000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 25000.0 | nM | 4.6 | Metabolic Measurements: Glucose in tail blood was measured using a glucometer (O... | - |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 36000.0 | nM | 4.44 | Metabolic Measurements: Glucose in tail blood was measured using a glucometer (O... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23511021 | 10.1016/j.bmcl.2013.02.060 | MDA-MB-231 | 1 |
| 23511021 | 10.1016/j.bmcl.2013.02.060 | A549 | 1 |
| 23511021 | 10.1016/j.bmcl.2013.02.060 | MCF7 | 1 |
| 23511021 | 10.1016/j.bmcl.2013.02.060 | NON-PROTEIN TARGET | 1 |
| 23511021 | 10.1016/j.bmcl.2013.02.060 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine