Compound Detail
CHEMBL5283898
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C[C@@H]1CN[C@H]2[C@@H](C)[C@@]3(CC[C@@H]4C(=C3CO)C[C@H]3[C@H]4CC=C4C[C@@H](O)CC[C@@]43C)O[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5283898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXCKTDCSVDTDII-BLZQGINFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
427.6
MW (Da)
3.97
ALogP
4
HBA
3
HBD
61.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.68 | 5.615 | 2080.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2080.0 | nM | 5.68 | Inhibition of Shh-induced hedgehog signalling pathway in mouse NIH/3T3 cells exp... | 37001245 |
| Unchecked | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of Shh-induced hedgehog signalling pathway in mouse MEF cells express... | 37001245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37001245 | 10.1016/j.bmc.2023.117265 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine