Compound Detail
CHEMBL499103
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Cc1ccc(CNN2C(=O)c3c(c4c5ccc(O)cc5n(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4c4[nH]c5cc(O)ccc5c34)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL499103 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKTZMKDFILCMTJ-IWCRPMNOSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
654.6
MW (Da)
1.68
ALogP
12
HBA
8
HBD
210.0
PSA (Ų)
0.12
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.24
EC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388/S CHEMBL614220 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388/S | IC50 | = | 58.0 | nM | 7.24 | Cytotoxicity against mouse P388/S cells after 72 hrs by colorimetric tetrazolium... | 19397324 |
| MKN-45 | IC50 | = | 390.0 | nM | 6.41 | Cytotoxicity against human MKN45 cells after 72 hrs | 19397324 |
| DNA topoisomerase 1 | EC50 | = | 800.0 | nM | 6.1 | Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxa... | 19397324 |
| DLD-1 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human DLD1 cells after 72 hrs | 19397324 |
| HeLa | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity against human HeLa cells after 72 hrs | 19397324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19397324 | 10.1021/jm801641t | DNA topoisomerase 1 | 2 |
| 19397324 | 10.1021/jm801641t | P388/S | 1 |
| 19397324 | 10.1021/jm801641t | MKN-45 | 1 |
| 19397324 | 10.1021/jm801641t | DLD-1 | 1 |
| 19397324 | 10.1021/jm801641t | HeLa | 1 |
Data from ChEMBL 36 via Core Engine