Compound Detail
CHEMBL4567566
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL4567566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYJKLYUMDJZDTC-FKMMFVIPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
2062.4
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 3200.0 | nM | 5.5 | Cytostatic activity against human HT-29 cells preincubated for 24 hrs under seru... | 31100648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31100648 | 10.1016/j.ejmech.2019.05.016 | ADMET | 5 |
| 31100648 | 10.1016/j.ejmech.2019.05.016 | No relevant target | 3 |
| 31100648 | 10.1016/j.ejmech.2019.05.016 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine