Detailed information for compound 319041
Basic information
Technical information
- Name: Unnamed compound
- MW: 442.419 | Formula: C22H22N2O8
-
H donors: 3
H acceptors: 5
LogP: -0.67
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: CCOCCC1(Oc2ccc(cc2)Oc2ccc(cc2)C(=O)O)C(=O)NC(=O)C(C1=O)N
- InChi: 1S/C22H22N2O8/c1-2-30-12-11-22(18(25)17(23)19(26)24-21(22)29)32-16-9-7-15(8-10-16)31-14-5-3-13(4-6-14)20(27)28/h3-10,17H,2,11-12,23H2,1H3,(H,27,28)(H,24,26,29)
- InChiKey: AHZYHNGWSULLBY-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | matrix metallopeptidase 13 (collagenase 3) | 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 13 (collagenase 3) | 471 aa | 448 aa | 34.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | methionine aminopeptidase | 0.0035 | 0.0438 | 1 |
| Trypanosoma brucei | methionine aminopeptidase, type I, putative | 0.0052 | 0.3099 | 1 |
| Chlamydia trachomatis | methionine aminopeptidase | 0.0035 | 0.0438 | 0.5 |
| Plasmodium vivax | methionine aminopeptidase 2, putative | 0.0048 | 0.257 | 0.8012 |
| Mycobacterium ulcerans | methionine aminopeptidase MapB | 0.0035 | 0.0438 | 1 |
| Giardia lamblia | Methionine aminopeptidase | 0.0048 | 0.257 | 0.5 |
| Loa Loa (eye worm) | initiation factor 2-associated protein | 0.0048 | 0.257 | 0.5179 |
| Mycobacterium tuberculosis | Methionine aminopeptidase MapB (map) (peptidase M) | 0.0035 | 0.0438 | 1 |
| Trypanosoma cruzi | metallo- peptidase, Clan MG, Family M24 | 0.0052 | 0.3099 | 1 |
| Echinococcus granulosus | methionyl aminopeptidase 1 M24 family | 0.0052 | 0.3099 | 0.0712 |
| Trypanosoma brucei | methionine aminopeptidase, putative | 0.0052 | 0.3099 | 1 |
| Trypanosoma brucei | metallo- peptidase, Clan MG, Family M24 | 0.0052 | 0.3099 | 1 |
| Schistosoma mansoni | methionyl aminopeptidase 2 (M24 family) | 0.0048 | 0.257 | 1 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.0048 | 0.257 | 0.5 |
| Trypanosoma cruzi | metallo- peptidase, Clan MG, Family M24 | 0.0052 | 0.3099 | 1 |
| Plasmodium falciparum | methionine aminopeptidase 2 | 0.0048 | 0.257 | 0.8012 |
| Mycobacterium leprae | PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) | 0.0035 | 0.0438 | 1 |
| Entamoeba histolytica | methionine aminopeptidase, putative | 0.0048 | 0.257 | 0.5 |
| Echinococcus multilocularis | methionyl aminopeptidase 1 (M24 family) | 0.0052 | 0.3099 | 0.2783 |
| Mycobacterium tuberculosis | Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) | 0.0035 | 0.0438 | 1 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.0048 | 0.257 | 0.5 |
| Plasmodium vivax | methionine aminopeptidase 1b, putative | 0.0052 | 0.3099 | 1 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.0048 | 0.257 | 0.5 |
| Treponema pallidum | methionine aminopeptidase (map) | 0.0035 | 0.0438 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | methionine aminopeptidase | 0.0035 | 0.0438 | 0.5 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.0048 | 0.257 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0037 | 0.0827 | 0.1823 |
| Brugia malayi | initiation factor 2-associated protein. | 0.0048 | 0.257 | 0.5179 |
| Brugia malayi | Matrixin family protein | 0.0064 | 0.4963 | 1 |
| Echinococcus multilocularis | methionyl aminopeptidase 2 | 0.0048 | 0.257 | 0.223 |
| Plasmodium falciparum | methionine aminopeptidase 1b, putative | 0.0052 | 0.3099 | 1 |
| Toxoplasma gondii | methionine aminopeptidase | 0.0052 | 0.3099 | 1 |
| Leishmania major | methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 | 0.0052 | 0.3099 | 1 |
| Loa Loa (eye worm) | methionine aminopeptidase type I | 0.0052 | 0.3099 | 0.6245 |
| Brugia malayi | Hemopexin family protein | 0.0037 | 0.0827 | 0.1666 |
| Toxoplasma gondii | methionine aminopeptidase 2, putative | 0.0048 | 0.257 | 0.8012 |
| Echinococcus multilocularis | matrix metallopeptidase 7 (M10 family) | 0.0096 | 1 | 1 |
| Onchocerca volvulus | Matrilysin homolog | 0.0058 | 0.4136 | 1 |
| Mycobacterium leprae | PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) | 0.0035 | 0.0438 | 1 |
| Brugia malayi | Methionine aminopeptidase protein type I | 0.0052 | 0.3099 | 0.6245 |
| Onchocerca volvulus | Matrix metalloproteinase homolog | 0.0058 | 0.4136 | 1 |
| Loa Loa (eye worm) | matrixin family protein | 0.0064 | 0.4963 | 1 |
| Loa Loa (eye worm) | matrixin family protein | 0.0058 | 0.4136 | 0.8334 |
| Onchocerca volvulus | Methionine aminopeptidase 2 homolog | 0.0048 | 0.257 | 0.5269 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | > 300 nM | Inhibitory concentration against matrix metalloproteinase 13 | ChEMBL. | 15780611 |
| IC50 (binding) | > 300 nM | Inhibitory concentration against matrix metalloproteinase 13 | ChEMBL. | 15780611 |
| IC50 (binding) | > 30000 nM | Inhibitory concentration against matrix metalloproteinase 14 | ChEMBL. | 15780611 |
| IC50 (binding) | > 30000 nM | Inhibitory concentration against matrix metalloproteinase 14 | ChEMBL. | 15780611 |
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: CHEMBL359873
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.