Compound Detail
CHEMBL4644680
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CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4644680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLQRCWKWPFKUGX-NUPQZEKHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
486.7
MW (Da)
5.38
ALogP
4
HBA
3
HBD
94.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-12 CHEMBL612556 | EC50 | 5.75 | 5.75 | 1760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-12 | EC50 | = | 1760.0 | nM | 5.75 | Neuroprotective activity against CoCl2-induced neuronal injury in rat PC12 cells | 31924497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31924497 | 10.1016/j.bmcl.2019.126947 | PC-12 | 1 |
Data from ChEMBL 36 via Core Engine