Compound Detail
CHEMBL1773982
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CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL1773982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQSFNXMDCOFFGW-GNDIVNLPSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
927.1
MW (Da)
0.87
ALogP
17
HBA
10
HBD
291.8
PSA (Ų)
0.09
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.62 | 4.4133 | 24000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of hyaluronidase (unknown origin) using hyaluronic acid as substrate ... | 28202328 |
| Unchecked | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of hyaluronidase (unknown origin) using hyaluronic acid as substrate ... | 28202328 |
| Unchecked | IC50 | = | 80000.0 | nM | 4.1 | Inhibition of CaCl2 activated hyaluronidase (unknown origin) using hyaluronic ac... | 28202328 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28202328 | 10.1016/j.bmcl.2017.01.083 | Unchecked | 6 |
| 21417387 | 10.1021/np100851s | Neutrophil | 2 |
| 21417387 | 10.1021/np100851s | A549 | 1 |
| 21417387 | 10.1021/np100851s | HCT-8 | 1 |
| 21417387 | 10.1021/np100851s | KB | 1 |
| 21417387 | 10.1021/np100851s | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine