Compound Detail
CHEMBL2380361
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CCn1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
Basic Information
| ChEMBL ID | CHEMBL2380361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZMQPSBPRQIIGA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
510.5
MW (Da)
4.25
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
| KB CHEMBL398 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.63 | 5.63 | 2350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 980.0 | nM | 6.01 | Cytotoxicity against human MDA-MB-231 cells by MTT assay | 23566520 |
| A549 | IC50 | = | 1320.0 | nM | 5.88 | Cytotoxicity against human A549 cells by MTT assay | 23566520 |
| KB | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human KB cells by MTT assay | 23566520 |
| Bel-7402 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human Bel7402 cells by MTT assay | 23566520 |
| HCT-116 | IC50 | = | 2350.0 | nM | 5.63 | Cytotoxicity against human HCT116 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 | HCT-116 | 1 |
| 23566520 | 10.1016/j.bmcl.2013.03.037 | Bel-7402 | 1 |
| 23566520 | 10.1016/j.bmcl.2013.03.037 | KB | 1 |
| 23566520 | 10.1016/j.bmcl.2013.03.037 | A549 | 1 |
| 23566520 | 10.1016/j.bmcl.2013.03.037 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine