Compound Detail
CHEMBL4209249
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C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](F)[C@@H](O)C(C)(C)[C@@H]1CC3
Basic Information
| ChEMBL ID | CHEMBL4209249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMSZQYXOBMKPGY-VMDSBUDQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
462.7
MW (Da)
7.62
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-crystallin B chain CHEMBL3621022 | EC50 | 7.58 | 7.58 | 26.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-crystallin B chain | EC50 | = | 26.0 | nM | 7.58 | Inhibition of alpha-crystallin B R120G mutant (unknown origin)-induced intracell... | 30153006 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30153006 | 10.1021/acs.jmedchem.8b00705 | Alpha-crystallin B chain | 9 |
| 30153006 | 10.1021/acs.jmedchem.8b00705 | Beta-crystallin B2 | 6 |
| 30153006 | 10.1021/acs.jmedchem.8b00705 | Gamma-crystallin C | 6 |
| 30153006 | 10.1021/acs.jmedchem.8b00705 | Gamma-crystallin D | 6 |
| 30153006 | 10.1021/acs.jmedchem.8b00705 | Alpha-crystallin A chain | 6 |
| 30153006 | 10.1021/acs.jmedchem.8b00705 | HeLa | 1 |
| 30153006 | 10.1021/acs.jmedchem.8b00705 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine