Compound Detail
CHEMBL2380354
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Basic Information
| ChEMBL ID | CHEMBL2380354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CINCXEUNIJURBV-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
461.9
MW (Da)
3.40
ALogP
6
HBA
2
HBD
79.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human KB cells by MTT assay | 23566520 |
| HCT-116 | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human HCT116 cells by MTT assay | 23566520 |
| A549 | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human A549 cells by MTT assay | 23566520 |
| MDA-MB-231 | IC50 | = | 4800.0 | nM | 5.32 | Cytotoxicity against human MDA-MB-231 cells by MTT assay | 23566520 |
| Bel-7402 | IC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity against human Bel7402 cells by MTT assay | 23566520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23566520 | 10.1016/j.bmcl.2013.03.037 | DNA topoisomerase 2-alpha | 1 |
| 23566520 | 10.1016/j.bmcl.2013.03.037 | DNA topoisomerase 1 | 1 |
| 23566520 | 10.1016/j.bmcl.2013.03.037 | Bel-7402 | 1 |
| 23566520 | 10.1016/j.bmcl.2013.03.037 | MDA-MB-231 | 1 |
| 23566520 | 10.1016/j.bmcl.2013.03.037 | HCT-116 | 1 |
| 23566520 | 10.1016/j.bmcl.2013.03.037 | A549 | 1 |
| 23566520 | 10.1016/j.bmcl.2013.03.037 | KB | 1 |
Data from ChEMBL 36 via Core Engine