Compound Detail
CHEMBL405405
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O=C1c2c(c3c4ccc(O)cc4n([C@H]4C[C@@H](O)[C@H](O)[C@@H](CO)O4)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
Basic Information
| ChEMBL ID | CHEMBL405405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNCLECBHLDRSRM-SWOWEMQBSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
592.6
MW (Da)
0.30
ALogP
12
HBA
9
HBD
221.0
PSA (Ų)
0.12
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.25
EC50 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | EC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 5.6 | nM | 8.25 | The compound was tested for the cytotoxic activity against murine leukemia cells... | 10743939 |
| MKN-45 | IC50 | = | 42.0 | nM | 7.38 | Tested for cytotoxic activity against human stomach cancer cells (MKN-45) | 10743939 |
| DNA topoisomerase 1 | EC50 | = | 240.0 | nM | 6.62 | Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR... | 10743939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10743939 | 10.1016/s0960-894x(00)00004-4 | P388 | 2 |
| 10743939 | 10.1016/s0960-894x(00)00004-4 | DNA topoisomerase 1 | 1 |
| 10743939 | 10.1016/s0960-894x(00)00004-4 | DNA topoisomerase II | 1 |
| 10743939 | 10.1016/s0960-894x(00)00004-4 | Protein kinase C (PKC) | 1 |
| 10743939 | 10.1016/s0960-894x(00)00004-4 | MKN-45 | 1 |
Data from ChEMBL 36 via Core Engine