Compound Detail
CHEMBL5076625
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C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)[C@@H](CCC(C)(C)O)OCc3cn(CCOCCOCCOCCNC(=O)CCCC[C@H]4SC[C@H]5NC(=O)N[C@H]54)nn3)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL5076625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZOGBFAAAUKBFY-UDFAFENASA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
899.2
MW (Da)
6.41
ALogP
12
HBA
5
HBD
178.3
PSA (Ų)
0.05
QED
3
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.96 | 5.84 | 1100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of hedgehog signalling in mouse ASZ001 cells assessed as reduction in... | 34844141 |
| Unchecked | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of hedgehog signalling in mouse C3H 10T1/2 cells assessed as reductio... | 34844141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34844141 | 10.1016/j.ejmech.2021.114005 | Unchecked | 8 |
| 34844141 | 10.1016/j.ejmech.2021.114005 | Vitamin D3 receptor | 2 |
| 34844141 | 10.1016/j.ejmech.2021.114005 | C3H 10T1/2 | 1 |
Data from ChEMBL 36 via Core Engine