Compound Detail
CHEMBL5184529
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CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCCOCCOCCn1cc(CNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23C=Cc2cc([N+](=O)[O-])ccc2O3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C(CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23CCc2cc([N+](=O)[O-])ccc2O3)nn1
Basic Information
| ChEMBL ID | CHEMBL5184529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQKBSPJLGLPLAW-LPHOTGGXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
3052.6
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin E CHEMBL3092 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 6.08 | 6.08 | 828.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin E | IC50 | = | 12.04 | nM | 7.92 | Inhibition of Cathepsin E (unknown origin) using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe... | 35121401 |
| Cathepsin D | IC50 | = | 22.0 | nM | 7.66 | Inhibition of recombinant human liver Cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-... | 35121401 |
| Beta-secretase 1 | IC50 | = | 828.0 | nM | 6.08 | Inhibition of BACE1 (unknown origin) using Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-P... | 35121401 |
| MDA-MB-231 | IC50 | = | 9100.0 | nM | 5.04 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 35121401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35121401 | 10.1016/j.bmc.2022.116646 | MDA-MB-231 | 2 |
| 35121401 | 10.1016/j.bmc.2022.116646 | Cathepsin D | 1 |
| 35121401 | 10.1016/j.bmc.2022.116646 | Cathepsin E | 1 |
| 35121401 | 10.1016/j.bmc.2022.116646 | Beta-secretase 1 | 1 |
| 35121401 | 10.1016/j.bmc.2022.116646 | A549 | 1 |
| 35121401 | 10.1016/j.bmc.2022.116646 | HepG2 | 1 |
| 35121401 | 10.1016/j.bmc.2022.116646 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine