Detailed information for compound 226760
Basic information
Technical information
- Name: Unnamed compound
- MW: 1000.18 | Formula: C41H73N15O12S
-
H donors: 15
H acceptors: 12
LogP: -8.8
Rotable bonds: 42
Rule of 5 violations (Lipinski): 4 - SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CCCN=C(N)N)CC(C)C)CCC(=O)N)CCSC)CC(=O)O)NC(=O)[C@H](CC1=CN(CN1)C)N
- InChi: 1S/C41H73N15O12S/c1-22(2)16-29(35(62)48-19-32(58)50-28(40(67)68)9-7-14-47-41(45)46)54-37(64)26(10-11-31(44)57)52-38(65)27(12-15-69-4)53-39(66)30(18-33(59)60)55-36(63)25(8-5-6-13-42)51-34(61)24(43)17-23-20-56(3)21-49-23/h20,22,24-30,49H,5-19,21,42-43H2,1-4H3,(H2,44,57)(H,48,62)(H,50,58)(H,51,61)(H,52,65)(H,53,66)(H,54,64)(H,55,63)(H,59,60)(H,67,68)(H4,45,46,47)/t24-,25-,26-,27-,28-,29-,30-/m0/s1
- InChiKey: ONLCQVUREBASQT-FLMSMKGQSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | prostaglandin f synthase | 0.0133 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0133 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0133 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0133 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0133 | 1 | 0.5 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0133 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0133 | 1 | 1 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0133 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0133 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0133 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0133 | 1 | 0.5 |
| Onchocerca volvulus | 0.0133 | 1 | 0.5 | |
| Giardia lamblia | Aldose reductase | 0.0133 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0133 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0133 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0133 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0133 | 1 | 1 |
| Onchocerca volvulus | 0.0133 | 1 | 0.5 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0133 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0133 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0133 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0133 | 1 | 0.5 |
| Schistosoma mansoni | pol-related | 0.0133 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0133 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.0133 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0133 | 1 | 0.5 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0133 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0133 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0133 | 1 | 0.5 |
| Onchocerca volvulus | 0.0133 | 1 | 0.5 | |
| Echinococcus multilocularis | aldo keto reductase | 0.0133 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0133 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0133 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0133 | 1 | 0.5 |
| Leishmania major | aldo-keto reductase-like protein | 0.0133 | 1 | 0.5 |
| Onchocerca volvulus | 0.0133 | 1 | 0.5 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0133 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.0133 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0133 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0133 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0133 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0133 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0133 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0133 | 1 | 0.5 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0133 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0133 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0133 | 1 | 0.5 |
| Onchocerca volvulus | 0.0133 | 1 | 0.5 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0133 | 1 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0133 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0133 | 1 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0133 | 1 | 0.5 |
| Giardia lamblia | Aldose reductase | 0.0133 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0133 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0133 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0133 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0133 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0133 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0133 | 1 | 0.5 |
| Onchocerca volvulus | 0.0133 | 1 | 0.5 | |
| Echinococcus granulosus | hypothetical protein | 0.0133 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0133 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0133 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0133 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0133 | 1 | 0.5 |
| Schistosoma mansoni | aldo-keto reductase | 0.0133 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0133 | 1 | 0.5 |
| Schistosoma mansoni | aldo-keto reductase | 0.0133 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0133 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0133 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0133 | 1 | 0.5 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0133 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0133 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0133 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0133 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0133 | 1 | 0.5 |
| Mycobacterium ulcerans | oxidoreductase | 0.0133 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0133 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0133 | 1 | 0.5 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0133 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0133 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = % | In vivo agonist efficacy was determined as the maximal lysosomal myeloperoxidase (MPO) release in PMNL assay. | ChEMBL. | 1732557 |
| Activity (functional) | = 0 % | In vivo agonist efficacy was determined as the maximal lysosomal myeloperoxidase (MPO) release in PMNL assay. | ChEMBL. | 1732557 |
| Activity (functional) | = 0 % | In vivo agonist efficacy was determined by its ability to cause evans blue dye leakage as a marker of increased vascular permeability when injected intradermally in guinea pig. | ChEMBL. | 1732557 |
| Activity (functional) | = 90 % | In vivo agonist efficacy against polymorphonuclear leukocyte (PMNL) chemokinesis | ChEMBL. | 1732557 |
| Activity (functional) | = 90 % | In vivo agonist efficacy against polymorphonuclear leukocyte (PMNL) chemokinesis | ChEMBL. | 1732557 |
| EC50 (functional) | = uM | In vivo potency was determined as the maximal lysosomal myeloperoxidase (MPO) release in PMNL assay. | ChEMBL. | 1732557 |
| EC50 (functional) | = 0 uM | In vivo potency was determined as the maximal lysosomal myeloperoxidase (MPO) release in PMNL assay. | ChEMBL. | 1732557 |
| EC50 (functional) | = 0 uM | In vivo potency was determined by its ability to cause evans blue dye leakage as a marker of increased vascular permeability when injected intradermally in guinea pig. | ChEMBL. | 1732557 |
| EC50 (functional) | = 17 uM | In vivo potency against polymorphonuclear leukocyte (PMNL) chemokinesis | ChEMBL. | 1732557 |
| EC50 (functional) | = 17 uM | In vivo potency against polymorphonuclear leukocyte (PMNL) chemokinesis | ChEMBL. | 1732557 |
| Ki (binding) | = 58 uM | Inhibitory activity against [125I]-rC5a binding to C5a anaphylatoxin chemotactic receptor in human polymorphonuclear leukocyte (PMNL) membranes | ChEMBL. | 1732557 |
| Ki (binding) | = 58 uM | Inhibitory activity against [125I]-rC5a binding to C5a anaphylatoxin chemotactic receptor in human polymorphonuclear leukocyte (PMNL) membranes | ChEMBL. | 1732557 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 1732557 |
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: CHEMBL336081
Bibliographic References
1 literature reference was collected for this gene.
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