Compound Detail
CHEMBL4850751
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C/C=C(\C)C(=O)O[C@@H]1/C=C\[C@]2(O)C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@]2(O)[C@]2(C)C(=O)C[C@@]1(C)[C@@H]2CC(=O)OC
Basic Information
| ChEMBL ID | CHEMBL4850751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWTQARISHJFWCP-POCCZOHFSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
582.6
MW (Da)
3.68
ALogP
10
HBA
2
HBD
149.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Kd 1 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 7.74 | 7.74 | 18.2 | 1 |
| U-937 CHEMBL612794 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | Kd | = | 18.2 | nM | 7.74 | Binding affinity to recombinant human HSP90alpha by surface plasmon resonance an... | 33661631 |
| U-937 | IC50 | = | 20000.0 | nM | 4.7 | Cytotoxicity against human U937 cells assessed as reduction in cell viability af... | 33661631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33661631 | 10.1021/acs.jnatprod.0c01217 | Heat shock protein HSP 90-alpha | 20 |
| 33661631 | 10.1021/acs.jnatprod.0c01217 | U-937 | 13 |
| 33661631 | 10.1021/acs.jnatprod.0c01217 | HeLa | 1 |
| 33661631 | 10.1021/acs.jnatprod.0c01217 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine