Compound Detail
CHEMBL4165232
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COc1ccc2nc3cc(Cl)ccc3c(NCCCN3C(=O)CCSC3c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2c1
Basic Information
| ChEMBL ID | CHEMBL4165232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWAKJHDMEZZMIB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
659.3
MW (Da)
9.99
ALogP
6
HBA
1
HBD
57.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-468 CHEMBL614335 | IC50 | 5.78 | 5.78 | 1680.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.73 | 5.73 | 1850.0 | 1 |
| 184B5 CHEMBL4296396 | IC50 | 5.51 | 5.51 | 3110.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.48 | 5.48 | 3320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-468 | IC50 | = | 1680.0 | nM | 5.78 | Antiproliferative activity against human MDA-MB-468 cells after 48 hrs by SRB as... | 29232580 |
| MCF7 | IC50 | = | 1850.0 | nM | 5.73 | Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay | 29232580 |
| 184B5 | IC50 | = | 3110.0 | nM | 5.51 | Antiproliferative activity against human 184B5 cells after 48 hrs by SRB assay | 29232580 |
| MDA-MB-231 | IC50 | = | 3320.0 | nM | 5.48 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by SRB as... | 29232580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29232580 | 10.1016/j.ejmech.2017.11.097 | MDA-MB-468 | 1 |
| 29232580 | 10.1016/j.ejmech.2017.11.097 | MDA-MB-231 | 1 |
| 29232580 | 10.1016/j.ejmech.2017.11.097 | MCF7 | 1 |
| 29232580 | 10.1016/j.ejmech.2017.11.097 | 184B5 | 1 |
Data from ChEMBL 36 via Core Engine