Compound Detail
CHEMBL2380356
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CCn1cc(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
Basic Information
| ChEMBL ID | CHEMBL2380356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BODINHFDMMFSMA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
3.57
ALogP
7
HBA
2
HBD
109.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| KB CHEMBL398 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.93 | 4.93 | 11800.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 4.54 | 4.54 | 29100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 3700.0 | nM | 5.43 | Cytotoxicity against human A549 cells by MTT assay | 23566520 |
| KB | IC50 | = | 3900.0 | nM | 5.41 | Cytotoxicity against human KB cells by MTT assay | 23566520 |
| MDA-MB-231 | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity against human MDA-MB-231 cells by MTT assay | 23566520 |
| HCT-116 | IC50 | = | 11800.0 | nM | 4.93 | Cytotoxicity against human HCT116 cells by MTT assay | 23566520 |
| Bel-7402 | IC50 | = | 29100.0 | nM | 4.54 | 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 | HCT-116 | 1 |
| 23566520 | 10.1016/j.bmcl.2013.03.037 | MDA-MB-231 | 1 |
| 23566520 | 10.1016/j.bmcl.2013.03.037 | KB | 1 |
| 23566520 | 10.1016/j.bmcl.2013.03.037 | A549 | 1 |
Data from ChEMBL 36 via Core Engine