Compound Detail
CHEMBL5185574
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CC(C)[C@H](NC(=O)c1cc(Cl)ccc1OCCNC(=O)OC(C)(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
Basic Information
| ChEMBL ID | CHEMBL5185574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYVWMWGFNTXKPF-NRFANRHFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
569.4
MW (Da)
5.20
ALogP
7
HBA
3
HBD
148.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.47 | 5.47 | 3380.0 | 1 |
| T47D CHEMBL614361 | IC50 | 5.05 | 5.05 | 8920.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.04 | 5.04 | 9050.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 4.74 | 4.74 | 18280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 3380.0 | nM | 5.47 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 35334447 |
| T47D | IC50 | = | 8920.0 | nM | 5.05 | Antiproliferative activity against human T47D cells assessed as inhibition of ce... | 35334447 |
| MCF7 | IC50 | = | 9050.0 | nM | 5.04 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 35334447 |
| MDA-MB-468 | IC50 | = | 18280.0 | nM | 4.74 | 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 | 19 |
| 35334447 | 10.1016/j.ejmech.2022.114229 | MCF7 | 2 |
| 35334447 | 10.1016/j.ejmech.2022.114229 | MDA-MB-468 | 2 |
| 35334447 | 10.1016/j.ejmech.2022.114229 | T47D | 2 |
| 35334447 | 10.1016/j.ejmech.2022.114229 | MCF-10A | 1 |
| 35334447 | 10.1016/j.ejmech.2022.114229 | Signal transducer and activator of transcription 3 | 1 |
| 35334447 | 10.1016/j.ejmech.2022.114229 | Unchecked | 1 |
| 35334447 | 10.1016/j.ejmech.2022.114229 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine