Detailed information for compound 1738101
Basic information
Technical information
- Name: Unnamed compound
- MW: 622.757 | Formula: C29H50N8O7
-
H donors: 10
H acceptors: 7
LogP: -2.55
Rotable bonds: 28
Rule of 5 violations (Lipinski): 3 - SMILES: OC(=O)C[C@@H](C(=O)NCCCCNCCCCCCCCNC(=O)[C@@H](CCNC(=N)N)N)NC(=O)Cc1ccc(cc1O)O
- InChi: 1S/C29H50N8O7/c30-22(11-16-36-29(31)32)27(43)34-14-6-4-2-1-3-5-12-33-13-7-8-15-35-28(44)23(19-26(41)42)37-25(40)17-20-9-10-21(38)18-24(20)39/h9-10,18,22-23,33,38-39H,1-8,11-17,19,30H2,(H,34,43)(H,35,44)(H,37,40)(H,41,42)(H4,31,32,36)/t22-,23+/m1/s1
- InChiKey: LQHSBNNGMKEJQT-PKTZIBPZSA-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 |
|---|---|---|---|
| Rattus norvegicus | Glutamate receptor ionotropic, AMPA 1 | Starlite/ChEMBL | References |
| Rattus norvegicus | Glutamate NMDA receptor; Grin1/Grin2a | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Probable isocitrate dehydrogenase | 0.0155 | 0.0695 | 0.0695 |
| Echinococcus granulosus | glutamate receptor ionotrophic AMPA 3 | 0.0082 | 0.0086 | 0.0086 |
| Mycobacterium tuberculosis | Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) | 0.1274 | 1 | 1 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.1274 | 1 | 0.5 |
| Brugia malayi | isocitrate dehydrogenase [NAD] subunit beta, mitochondrial | 0.0155 | 0.0695 | 0.0695 |
| Echinococcus granulosus | nmda type glutamate receptor | 0.0072 | 0.0006 | 0.0006 |
| Trypanosoma brucei | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.1274 | 1 | 0.5 |
| Mycobacterium leprae | PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) | 0.0155 | 0.0695 | 0.5 |
| Echinococcus multilocularis | glutamate receptor, ionotrophic, AMPA 3 | 0.0082 | 0.0086 | 0.0086 |
| Entamoeba histolytica | tartrate dehydrogenase, putative | 0.0155 | 0.0695 | 0.5 |
| Echinococcus multilocularis | isocitrate dehydrogenase (NAD+) | 0.0155 | 0.0695 | 0.0695 |
| Loa Loa (eye worm) | isocitrate dehydrogenase gamma subunit | 0.0155 | 0.0695 | 0.0695 |
| Echinococcus granulosus | glutamate receptor 2 | 0.0082 | 0.0086 | 0.0086 |
| Plasmodium falciparum | isocitrate dehydrogenase [NADP], mitochondrial | 0.1274 | 1 | 0.5 |
| Trypanosoma brucei | isocitrate dehydrogenase, putative | 0.1274 | 1 | 0.5 |
| Echinococcus multilocularis | glutamate receptor 2 | 0.0082 | 0.0086 | 0.0086 |
| Echinococcus granulosus | NADP dependent isocitrate dehydrogenase | 0.1274 | 1 | 1 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.1274 | 1 | 1 |
| Mycobacterium ulcerans | 3-isopropylmalate dehydrogenase | 0.0155 | 0.0695 | 0.5 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 3 | 0.0072 | 0.0006 | 0.0006 |
| Echinococcus multilocularis | nmda type glutamate receptor | 0.0072 | 0.0006 | 0.0006 |
| Trypanosoma cruzi | isocitrate dehydrogenase, putative | 0.1274 | 1 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | isocitrate dehydrogenase | 0.0155 | 0.0695 | 0.5 |
| Echinococcus multilocularis | isocitrate dehydrogenase | 0.1274 | 1 | 1 |
| Trypanosoma cruzi | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.1274 | 1 | 0.5 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.1274 | 1 | 1 |
| Plasmodium vivax | isocitrate dehydrogenase [NADP], mitochondrial, putative | 0.1274 | 1 | 0.5 |
| Brugia malayi | Isocitrate dehydrogenase | 0.1274 | 1 | 1 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.1274 | 1 | 0.5 |
| Echinococcus granulosus | isocitrate dehydrogenase NAD subunit | 0.0155 | 0.0695 | 0.0695 |
| Echinococcus multilocularis | isocitrate dehydrogenase (NAD) subunit | 0.0155 | 0.0695 | 0.0695 |
| Trichomonas vaginalis | isocitrate dehydrogenase, putative | 0.0155 | 0.0695 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0155 | 0.0695 | 0.0695 |
| Schistosoma mansoni | NADP-specific isocitrate dehydrogenase | 0.1274 | 1 | 1 |
| Brugia malayi | Probable isocitrate dehydrogenase | 0.0155 | 0.0695 | 0.0695 |
| Brugia malayi | Isocitrate dehydrogenase subunit gamma, mitochondrial precursor | 0.0155 | 0.0695 | 0.0695 |
| Leishmania major | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.1274 | 1 | 1 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.1274 | 1 | 1 |
| Echinococcus granulosus | isocitrate dehydrogenase NAD | 0.0155 | 0.0695 | 0.0695 |
| Loa Loa (eye worm) | isocitrate dehydrogenase | 0.1274 | 1 | 1 |
| Brugia malayi | isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial | 0.0155 | 0.0695 | 0.0695 |
| Echinococcus multilocularis | isocitrate dehydrogenase 2 (NADP+) | 0.1274 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 466 nM | Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis | ChEMBL. | 23320429 |
| IC50 (binding) | > 3000 nM | Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis | ChEMBL. | 23320429 |
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: CHEMBL2314714
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.