Detailed information for compound 117013
Basic information
Technical information
- Name: Unnamed compound
- MW: 315.408 | Formula: C15H29N3O4
-
H donors: 4
H acceptors: 4
LogP: 1.02
Rotable bonds: 12
Rule of 5 violations (Lipinski): 1 - SMILES: ONC(=O)C[C@H](C(=O)N[C@@H](C(=O)NC)CC(C)C)CC(C)C
- InChi: 1S/C15H29N3O4/c1-9(2)6-11(8-13(19)18-22)14(20)17-12(7-10(3)4)15(21)16-5/h9-12,22H,6-8H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t11-,12-/m1/s1
- InChiKey: CJQLPOBRKZCBHK-VXGBXAGGSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) | Starlite/ChEMBL | References |
| Homo sapiens | matrix metallopeptidase 8 (neutrophil collagenase) | Starlite/ChEMBL | References |
| Homo sapiens | matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Echinococcus granulosus | matrix metallopeptidase 7 M10 family | matrix metallopeptidase 8 (neutrophil collagenase) | 467 aa | 467 aa | 33.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium tuberculosis | Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) | 0.1373 | 1 | 1 |
| Mycobacterium leprae | Probable anthranilate phosphoribosyltransferase TrpD | 0.0388 | 0.1931 | 0.5 |
| Onchocerca volvulus | Matrilysin homolog | 0.0152 | 0 | 0.5 |
| Onchocerca volvulus | Matrix metalloproteinase homolog | 0.0152 | 0 | 0.5 |
| Brugia malayi | Matrixin family protein | 0.0165 | 0.0112 | 0.5 |
| Mycobacterium ulcerans | thymidine phosphorylase | 0.1373 | 1 | 1 |
| Loa Loa (eye worm) | matrixin family protein | 0.0165 | 0.0112 | 1 |
| Echinococcus multilocularis | thymidine phosphorylase | 0.1373 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 0.65 nM | The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloproteinase-8) | ChEMBL. | 9457244 |
| Ki (binding) | = 0.65 nM | The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloproteinase-8) | ChEMBL. | 9457244 |
| Ki (binding) | = 1.1 nM | Binding affinity towards 72 kDa gelatinase (Matrix metalloproteinase-2) | ChEMBL. | 9457244 |
| Ki (binding) | = 1.1 nM | Binding affinity towards 72 kDa gelatinase (Matrix metalloproteinase-2) | ChEMBL. | 9457244 |
| Ki (binding) | = 2.5 nM | The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloproteinase-9) | ChEMBL. | 9457244 |
| Ki (binding) | = 2.5 nM | The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloproteinase-9) | ChEMBL. | 9457244 |
| Ki (binding) | = 130 nM | The compound was tested for its binding affinity towards stromelysin. | ChEMBL. | 9457244 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL70570
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.