Compound Detail
CHEMBL447330
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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)N1NCc1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL447330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCESCZGPCRHNSV-OJSVXGLKSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
719.5
MW (Da)
2.13
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 3 meas. best 6.72
EC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388/S CHEMBL614220 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| DNA topoisomerase 1 CHEMBL2814 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388/S | IC50 | = | 190.0 | nM | 6.72 | Cytotoxicity against mouse P388/S cells after 72 hrs by colorimetric tetrazolium... | 19397324 |
| MKN-45 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human MKN45 cells after 72 hrs | 19397324 |
| DNA topoisomerase 1 | EC50 | = | 10000.0 | nM | 5.0 | Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of... | 19397324 |
| DLD-1 | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against human DLD1 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