Compound Detail
CHEMBL211840
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COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCC(C)SSC)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
Basic Information
| ChEMBL ID | CHEMBL211840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCOIJPSIDUQDNN-VANXQGMJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
812.5
MW (Da)
5.69
ALogP
12
HBA
2
HBD
156.5
PSA (Ų)
0.17
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 10.96 | 10.96 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 0.011 | nM | 10.96 | Cytotoxicity against human KB cell line by clonogenic plating efficiency assay a... | 16821799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821799 | 10.1021/jm060319f | SK-BR-3 | 1 |
| 16821799 | 10.1021/jm060319f | KB | 1 |
Data from ChEMBL 36 via Core Engine