Compound Detail
CHEMBL318967
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CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)C1OC1CCCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL318967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEVNNQQFEAZGJN-FUDLZLMXSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.0
MW (Da)
1.89
ALogP
9
HBA
2
HBD
125.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.72
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-431 | IC50 | = | 19000.0 | nM | 4.72 | In vitro antiproliferative effect against A431 human epidermoid carcinoma cells | - |
| A-431 | IC50 | = | 29000.0 | nM | 4.54 | In vitro antiproliferative effect against A431 human epidermoid carcinoma cells | - |
| ADMET | IC50 | = | 68000.0 | nM | 4.17 | Antiproliferative effect against primary endothelial cells from pork aorta(ECPA) | - |
| ADMET | IC50 | = | 90000.0 | nM | 4.05 | Antiproliferative effect against primary endothelial cells from pork aorta(ECPA) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00564-1 | Gallus gallus | 2 |
| - | 10.1016/S0960-894X(96)00564-1 | A-431 | 2 |
| - | 10.1016/S0960-894X(96)00564-1 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine