Compound Detail
CHEMBL5176855
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CC(C)(C)OC(=O)NCCOc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2
Basic Information
| ChEMBL ID | CHEMBL5176855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKOCEXHXLJFGTK-VWLOTQADSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
626.1
MW (Da)
4.98
ALogP
7
HBA
3
HBD
139.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.93 | 5.93 | 1170.0 | 1 |
| T47D CHEMBL614361 | IC50 | 5.84 | 5.84 | 1460.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.82 | 5.82 | 1530.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 5.76 | 5.76 | 1730.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 1170.0 | nM | 5.93 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 35334447 |
| T47D | IC50 | = | 1460.0 | nM | 5.84 | Antiproliferative activity against human T47D cells assessed as inhibition of ce... | 35334447 |
| MCF7 | IC50 | = | 1530.0 | nM | 5.82 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 35334447 |
| MCF-10A | IC50 | = | 1730.0 | nM | 5.76 | Cytotoxicity against human MCF-10A cells incubated for 72 hrs by MTT assay | 35334447 |
| MDA-MB-468 | IC50 | = | 1800.0 | nM | 5.75 | Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... | 35334447 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35334447 | 10.1016/j.ejmech.2022.114229 | MDA-MB-231 | 1 |
| 35334447 | 10.1016/j.ejmech.2022.114229 | MCF7 | 1 |
| 35334447 | 10.1016/j.ejmech.2022.114229 | MDA-MB-468 | 1 |
| 35334447 | 10.1016/j.ejmech.2022.114229 | T47D | 1 |
| 35334447 | 10.1016/j.ejmech.2022.114229 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine