Compound Detail
CHEMBL104342
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CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(OC(=O)CCl)C1(C)CO1
Basic Information
| ChEMBL ID | CHEMBL104342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTYJAOVPUGQSTO-UWKYRFQZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
486.3
MW (Da)
0.68
ALogP
10
HBA
1
HBD
131.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-431 CHEMBL614069 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-431 | IC50 | = | 38000.0 | nM | 4.42 | In vitro antiproliferative effect against A431 human epidermoid carcinoma cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00564-1 | Gallus gallus | 1 |
| - | 10.1016/S0960-894X(96)00564-1 | A-431 | 1 |
| - | 10.1016/S0960-894X(96)00564-1 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine