Detailed information for compound 1488177
Basic information
Technical information
- Name: Unnamed compound
- MW: 274.357 | Formula: C13H26N2O4
-
H donors: 4
H acceptors: 4
LogP: -1.23
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC(C)C)N)O)C
- InChi: 1S/C13H26N2O4/c1-7(2)5-9(14)11(16)12(17)15-10(13(18)19)6-8(3)4/h7-11,16H,5-6,14H2,1-4H3,(H,15,17)(H,18,19)/t9-,10+,11+/m1/s1
- InChiKey: GPOZZLLZFGFHTR-VWYCJHECSA-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 | leucine aminopeptidase 3 | Starlite/ChEMBL | References |
| Sus scrofa | Aminopeptidase N | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Leishmania major | aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17 | leucine aminopeptidase 3 | 519 aa | 428 aa | 28.5 % |
| Echinococcus multilocularis | puromycin sensitive aminopeptidase | Aminopeptidase N | 963 aa | 988 aa | 28.5 % |
| Echinococcus multilocularis | puromycin sensitive aminopeptidase | Aminopeptidase N | 963 aa | 981 aa | 28.8 % |
| Echinococcus granulosus | puromycin sensitive aminopeptidase | Aminopeptidase N | 963 aa | 975 aa | 29.1 % |
| Onchocerca volvulus | Aminopeptidase N | 963 aa | 893 aa | 32.0 % | |
| Echinococcus multilocularis | puromycin sensitive aminopeptidase | Aminopeptidase N | 963 aa | 981 aa | 29.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | eukaryotic initiation factor 4A | 0.0162 | 1 | 1 |
| Echinococcus multilocularis | aminopeptidase N | 0.0158 | 0.8898 | 0.7997 |
| Echinococcus granulosus | eukaryotic initiation factor 4A | 0.0162 | 1 | 1 |
| Leishmania major | eukaryotic initiation factor 4a, putative | 0.0162 | 1 | 0.5 |
| Echinococcus multilocularis | leukotriene A 4 hydrolase | 0.0158 | 0.886 | 0.7927 |
| Mycobacterium ulcerans | leucyl aminopeptidase | 0.0143 | 0.4498 | 0.5 |
| Trypanosoma brucei | Eukaryotic initiation factor 4A-1 | 0.0162 | 1 | 0.5 |
| Entamoeba histolytica | DEAD/DEAH box helicase, putative | 0.0162 | 1 | 0.5 |
| Echinococcus granulosus | leukotriene A 4 hydrolase | 0.0158 | 0.886 | 0.7927 |
| Schistosoma mansoni | DEAD box ATP-dependent RNA helicase | 0.0162 | 1 | 1 |
| Loa Loa (eye worm) | leukotriene A4 hydrolase | 0.0158 | 0.886 | 0.886 |
| Mycobacterium leprae | Probable cytosol aminopeptidase PepB | 0.0143 | 0.4498 | 0.5 |
| Toxoplasma gondii | eukaryotic initiation factor-4A, putative | 0.0162 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | leucyl aminopeptidase | 0.0143 | 0.4498 | 0.5 |
| Echinococcus granulosus | aminopeptidase N | 0.0158 | 0.8898 | 0.7997 |
| Echinococcus granulosus | eukaryotic initiation factor 4A III | 0.0162 | 1 | 1 |
| Trichomonas vaginalis | DEAD box ATP-dependent RNA helicase, putative | 0.0162 | 1 | 0.5 |
| Plasmodium vivax | RNA helicase-1, putative | 0.0162 | 1 | 1 |
| Chlamydia trachomatis | cytosol aminopeptidase | 0.0143 | 0.4498 | 0.5 |
| Onchocerca volvulus | Eukaryotic initiation factor 4A homolog | 0.0162 | 1 | 1 |
| Schistosoma mansoni | DEAD box ATP-dependent RNA helicase | 0.0162 | 1 | 1 |
| Treponema pallidum | ATP-dependent RNA helicase | 0.0162 | 1 | 0.5 |
| Trypanosoma cruzi | Eukaryotic initiation factor 4A-1 | 0.0162 | 1 | 0.5 |
| Giardia lamblia | Translation initiation factor eIF-4A, putative | 0.0162 | 1 | 0.5 |
| Trichomonas vaginalis | DEAD box ATP-dependent RNA helicase, putative | 0.0162 | 1 | 0.5 |
| Plasmodium falciparum | eukaryotic initiation factor 4A | 0.0162 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0162 | 1 | 1 |
| Mycobacterium tuberculosis | Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) | 0.0162 | 1 | 1 |
| Trypanosoma cruzi | Eukaryotic initiation factor 4A-1 | 0.0162 | 1 | 0.5 |
| Loa Loa (eye worm) | peptidase family M1 containing protein | 0.0131 | 0.0693 | 0.0693 |
| Leishmania major | eukaryotic initiation factor 4a, putative | 0.0162 | 1 | 0.5 |
| Trichomonas vaginalis | DEAD box ATP-dependent RNA helicase, putative | 0.0162 | 1 | 0.5 |
| Echinococcus multilocularis | eukaryotic initiation factor 4A III | 0.0162 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | > 50 uM | Antimalarial activity against Plasmodium falciparum 3D7 infected-erythrocytes after 72 hrs by SYBR green fluorescence method | ChEMBL. | 21366301 |
| Ki (binding) | = 0.00000012 M | Compound was evaluated for the inhibition of Leucine aminopeptidase and the inhibition constant was determined after preincubating the enzyme and inhibitor | ChEMBL. | 6142952 |
| Ki (binding) | = 0.00001176 M | Compound was evaluated for the inhibition of Aminopeptidase M (AP-M) and the inhibition constant was determined after preincubating the enzyme and inhibitor | ChEMBL. | 6142952 |
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: CHEMBL1689155
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.