Compound Detail
CHEMBL3126473
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CCCCCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3126473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKPHWBLWBWRKDO-NVROOQTQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
570.9
MW (Da)
8.34
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B16-F10 CHEMBL612656 | IC50 | 4.46 | 4.46 | 34600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B16-F10 | IC50 | = | 34600.0 | nM | 4.46 | Cytotoxicity against mouse B16F10 cells after 72 hrs by MTT assay | 24480359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24480359 | 10.1016/j.ejmech.2013.12.049 | B16-F10 | 12 |
| 24480359 | 10.1016/j.ejmech.2013.12.049 | Protease | 1 |
Data from ChEMBL 36 via Core Engine