Compound Detail
CHEMBL3407998
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)CCc3cccc(O)c3)CCC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3407998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBMKOFXNJYPJEB-RWDSZGCBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
414.6
MW (Da)
6.92
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Molecular identity unknown CHEMBL612546 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Molecular identity unknown | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of hedgehog signaling in mouse C3H10T1/2 cells assessed as reduction ... | 25676864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25676864 | 10.1016/j.ejmech.2015.01.049 | Molecular identity unknown | 5 |
| 25676864 | 10.1016/j.ejmech.2015.01.049 | Vitamin D3 receptor | 3 |
Data from ChEMBL 36 via Core Engine