Compound Detail
CHEMBL303290
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COC(=O)[C@H](CCCCN(O)C(=O)/C=C/c1ccccc1)NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)OC)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL303290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLSKKAXSAYSCJS-HTPZWQEUSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
768.8
MW (Da)
2.10
ALogP
12
HBA
6
HBD
249.4
PSA (Ų)
0.03
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.3 | 6.5767 | 50.0 | 3 |
| HUVEC CHEMBL613979 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| L929 CHEMBL612267 | IC50 | 5.74 | 5.74 | 1820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against HUVEC cells by MTT assay | 25397992 |
| NON-PROTEIN TARGET | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human KB3-1 cells by MTT assay | 25397992 |
| A-431 | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human A431 cells by MTT assay | 25397992 |
| A549 | IC50 | = | 120.0 | nM | 6.92 | Cytotoxicity against human A549 cells by MTT assay | 25397992 |
| NON-PROTEIN TARGET | IC50 | = | 190.0 | nM | 6.72 | Cytotoxicity against human PC3 cells by MTT assay | 25397992 |
| MCF7 | IC50 | = | 220.0 | nM | 6.66 | Cytotoxicity against human MCF7 cells by MTT assay | 25397992 |
| L929 | IC50 | = | 1820.0 | nM | 5.74 | Cytotoxicity against mouse L929 cells by MTT assay | 25397992 |
| NON-PROTEIN TARGET | IC50 | = | 1950.0 | nM | 5.71 | Cytotoxicity against human SKOV3 cells by MTT assay | 25397992 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25397992 | 10.1021/np500632c | NON-PROTEIN TARGET | 4 |
| 25397992 | 10.1021/np500632c | Candida albicans | 1 |
| 25397992 | 10.1021/np500632c | A549 | 1 |
| 25397992 | 10.1021/np500632c | MCF7 | 1 |
| 25397992 | 10.1021/np500632c | A-431 | 1 |
| 25397992 | 10.1021/np500632c | HUVEC | 1 |
| 25397992 | 10.1021/np500632c | L929 | 1 |
| 25397992 | 10.1021/np500632c | Mucor hiemalis | 1 |
| 25397992 | 10.1021/np500632c | Wickerhamomyces anomalus | 1 |
| 11985473 | 10.1021/jm0104522 | Mycobacterium avium subsp. paratuberculosis | 1 |
| 25397992 | 10.1021/np500632c | Saccharomyces cerevisiae | 1 |
| 25397992 | 10.1021/np500632c | Pseudomonas aeruginosa | 1 |
| 25397992 | 10.1021/np500632c | Chromobacterium violaceum | 1 |
| 25397992 | 10.1021/np500632c | Nocardia sp. | 1 |
| 25397992 | 10.1021/np500632c | Staphylococcus aureus | 1 |
| 25397992 | 10.1021/np500632c | Mycolicibacterium diernhoferi | 1 |
| 25397992 | 10.1021/np500632c | Paenibacillus polymyxa | 1 |
| 25397992 | 10.1021/np500632c | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine