Compound Detail
CHEMBL455328
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O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccncc1
Basic Information
| ChEMBL ID | CHEMBL455328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEZUYMNGNKRDNI-NLOMZQFXSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
641.6
MW (Da)
0.76
ALogP
13
HBA
8
HBD
222.9
PSA (Ų)
0.12
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.32
EC50 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388/S CHEMBL614220 | IC50 | 9.32 | 9.32 | 0.5 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | EC50 | 7.66 | 7.66 | 22.0 | 1 |
| HeLa CHEMBL399 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| DNA topoisomerase 1 CHEMBL2814 | EC50 | 6.38 | 6.38 | 420.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388/S | IC50 | = | 0.48 | nM | 9.32 | Cytotoxicity against mouse P388/S cells after 72 hrs by colorimetric tetrazolium... | 19397324 |
| MKN-45 | IC50 | = | 0.71 | nM | 9.15 | Cytotoxicity against human MKN45 cells after 72 hrs | 19397324 |
| DLD-1 | IC50 | = | 3.3 | nM | 8.48 | Cytotoxicity against human DLD1 cells after 72 hrs | 19397324 |
| DNA topoisomerase 1 | EC50 | = | 22.0 | nM | 7.66 | Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxa... | 19397324 |
| HeLa | IC50 | = | 24.0 | nM | 7.62 | Cytotoxicity against human HeLa cells after 72 hrs | 19397324 |
| DNA topoisomerase 1 | EC50 | = | 420.0 | nM | 6.38 | Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of... | 19397324 |
| Unchecked | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of PKC | 19397324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19397324 | 10.1021/jm801641t | MKN-45 | 2 |
| 19397324 | 10.1021/jm801641t | DNA topoisomerase 1 | 2 |
| 19397324 | 10.1021/jm801641t | Mus musculus | 2 |
| 19397324 | 10.1021/jm801641t | NON-PROTEIN TARGET | 2 |
| 19397324 | 10.1021/jm801641t | P388/S | 1 |
| 19397324 | 10.1021/jm801641t | DLD-1 | 1 |
| 19397324 | 10.1021/jm801641t | HeLa | 1 |
| 19397324 | 10.1021/jm801641t | Unchecked | 1 |
| 19397324 | 10.1021/jm801641t | Epidermal growth factor receptor | 1 |
| 19397324 | 10.1021/jm801641t | MX1 | 1 |
Data from ChEMBL 36 via Core Engine