Compound Detail
CHEMBL4211124
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COc1ccc2nc3cc(Cl)ccc3c(NCCCN3C(=O)CSC3c3ccccc3[N+](=O)[O-])c2c1
Basic Information
| ChEMBL ID | CHEMBL4211124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTVIITXHMFJOKR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
523.0
MW (Da)
6.03
ALogP
7
HBA
1
HBD
97.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-468 CHEMBL614335 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.43 | 5.43 | 3680.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.38 | 5.38 | 4160.0 | 1 |
| 184B5 CHEMBL4296396 | IC50 | 4.52 | 4.52 | 30150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-468 | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against human MDA-MB-468 cells assessed as growth inhibition after ... | 28586716 |
| MCF7 | IC50 | = | 3680.0 | nM | 5.43 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs... | 28586716 |
| MDA-MB-231 | IC50 | = | 4160.0 | nM | 5.38 | Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... | 28586716 |
| 184B5 | IC50 | = | 30150.0 | nM | 4.52 | Cytotoxicity against human 184B5 cells assessed as growth inhibition after 48 hr... | 28586716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28586716 | 10.1016/j.ejmech.2017.05.052 | MDA-MB-231 | 1 |
| 28586716 | 10.1016/j.ejmech.2017.05.052 | MDA-MB-468 | 1 |
| 28586716 | 10.1016/j.ejmech.2017.05.052 | MCF7 | 1 |
| 28586716 | 10.1016/j.ejmech.2017.05.052 | 184B5 | 1 |
Data from ChEMBL 36 via Core Engine