Compound Detail
CHEMBL3349528
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COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3349528 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHRCOFMDJJZQNE-NAEQFQFISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
3.83
ALogP
8
HBA
2
HBD
132.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DA-3 cell line CHEMBL614481 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| KB CHEMBL398 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DA-3 cell line | IC50 | = | 3.0 | nM | 8.52 | Cytotoxic activity against DA-3 mouse mammary adenocarcinoma cells | - |
| HT-29 | IC50 | = | 4.0 | nM | 8.4 | Cytotoxic activity against HT-29 human colon adenocarcinoma cells | - |
| KB | IC50 | = | 6.0 | nM | 8.22 | Cytotoxic activity against KB human nasopharyngeal carcinoma cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00182-5 | KB | 2 |
| - | 10.1016/0960-894X(96)00182-5 | B16-F10 | 1 |
| - | 10.1016/0960-894X(96)00182-5 | DA-3 cell line | 1 |
| - | 10.1016/0960-894X(96)00182-5 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine