Detailed information for compound 1430025
Basic information
Technical information
- Name: Unnamed compound
- MW: 451.581 | Formula: C25H29N3O3S
-
H donors: 2
H acceptors: 3
LogP: 4.02
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1cccc(c1)NS(=O)(=O)c1ccc(c(c1)C(=O)NCC(c1ccccc1)N(C)C)C
- InChi: 1S/C25H29N3O3S/c1-18-9-8-12-21(15-18)27-32(30,31)22-14-13-19(2)23(16-22)25(29)26-17-24(28(3)4)20-10-6-5-7-11-20/h5-16,24,27H,17H2,1-4H3,(H,26,29)
- InChiKey: MSGGBYUVGLHZSI-UHFFFAOYSA-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 | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | euchromatic histone-lysine N-methyltransferase 2 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Trichomonas vaginalis | set domain proteins, putative | Get druggable targets OG5_131470 | All targets in OG5_131470 |
| Loa Loa (eye worm) | pre-SET domain-containing protein family protein | Get druggable targets OG5_131470 | All targets in OG5_131470 |
| Brugia malayi | Pre-SET motif family protein | Get druggable targets OG5_131470 | All targets in OG5_131470 |
| Onchocerca volvulus | Get druggable targets OG5_131470 | All targets in OG5_131470 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Toxoplasma gondii | 2,4-dienoyl CoA reductase 2, peroxisomal family protein | 0.0039 | 0.0046 | 0.0046 |
| Trypanosoma brucei | beta-ketoacyl-ACP reductase | 0.0039 | 0.0046 | 0.5 |
| Brugia malayi | Pre-SET motif family protein | 0.0251 | 0.4043 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.0096 | 0.0237 |
| Plasmodium vivax | 3-oxoacyl-[acyl-carrier-protein] reductase, putative | 0.0039 | 0.0046 | 0.0046 |
| Onchocerca volvulus | 0.0039 | 0.0046 | 0.0098 | |
| Toxoplasma gondii | 3-ketoacyl-(acyl-carrier-protein) reductase | 0.0039 | 0.0046 | 0.0046 |
| Loa Loa (eye worm) | pre-SET domain-containing protein family protein | 0.0251 | 0.4043 | 1 |
| Trypanosoma cruzi | beta-ketoacyl-ACP reductase | 0.0039 | 0.0046 | 0.5 |
| Trypanosoma cruzi | oxidoreductase-like protein, putative | 0.0039 | 0.0046 | 0.5 |
| Onchocerca volvulus | 0.0286 | 0.4695 | 1 | |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.0454 | 0.1122 |
| Leishmania major | dehydrogenase/oxidoreductase-like protein | 0.0039 | 0.0046 | 0.5 |
| Trypanosoma cruzi | beta-ketoacyl-ACP reductase | 0.0039 | 0.0046 | 0.5 |
| Echinococcus multilocularis | 3 oxoacyl acyl carrier protein reductase | 0.0039 | 0.0046 | 1 |
| Mycobacterium leprae | NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) | 0.0569 | 1 | 1 |
| Leishmania major | 3-oxoacyl-ACP reductase, putative | 0.0039 | 0.0046 | 0.5 |
| Trichomonas vaginalis | hypothetical protein | 0.0569 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.0096 | 0.0237 |
| Toxoplasma gondii | enoyl-acyl carrier reductase ENR | 0.0569 | 1 | 1 |
| Plasmodium falciparum | enoyl-acyl carrier reductase | 0.0569 | 1 | 1 |
| Mycobacterium tuberculosis | NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) | 0.0569 | 1 | 1 |
| Echinococcus granulosus | 3 oxoacyl acyl carrier protein reductase | 0.0039 | 0.0046 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.0454 | 0.1122 |
| Loa Loa (eye worm) | hypothetical protein | 0.0039 | 0.0046 | 0.0114 |
| Leishmania major | pteridine reductase 1 | 0.0039 | 0.0046 | 0.5 |
| Loa Loa (eye worm) | retinol dehydrogenase 12 | 0.0039 | 0.0046 | 0.0114 |
| Wolbachia endosymbiont of Brugia malayi | enoyl-ACP reductase | 0.0569 | 1 | 1 |
| Trypanosoma brucei | oxidoreductase-like protein | 0.0039 | 0.0046 | 0.5 |
| Brugia malayi | oxidoreductase, short chain dehydrogenase/reductase family protein | 0.0039 | 0.0046 | 0.0114 |
| Plasmodium vivax | enoyl-acyl carrier protein reductase | 0.0569 | 1 | 1 |
| Leishmania major | oxidoreductase-like protein | 0.0039 | 0.0046 | 0.5 |
| Entamoeba histolytica | 3-oxoacyl-(acyl-carrier protein) reductase, putative | 0.0039 | 0.0046 | 0.5 |
| Toxoplasma gondii | short chain dehydrogenase family protein, putative | 0.0039 | 0.0046 | 0.0046 |
| Loa Loa (eye worm) | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0039 | 0.0046 | 0.0114 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.0454 | 0.1122 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0454 | 0.1122 |
| Schistosoma mansoni | 3-oxoacyl-[ACP] reductase | 0.0039 | 0.0046 | 0.4809 |
| Loa Loa (eye worm) | oxidoreductase | 0.0039 | 0.0046 | 0.0114 |
| Leishmania major | dehydrogenase/oxidoreductase-like protein | 0.0039 | 0.0046 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.0096 | 1 |
| Trypanosoma brucei | pteridine reductase 1 | 0.0039 | 0.0046 | 0.5 |
| Mycobacterium ulcerans | enoyl-(acyl carrier protein) reductase | 0.0569 | 1 | 1 |
| Brugia malayi | oxidoreductase, short chain dehydrogenase/reductase family protein | 0.0039 | 0.0046 | 0.0114 |
| Onchocerca volvulus | 0.0039 | 0.0046 | 0.0098 | |
| Schistosoma mansoni | dihydropteridine reductase | 0.0039 | 0.0046 | 0.4809 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Max_Activity_Concent (functional) | 0.8 uM | PubChem BioAssay. Thermal shift assay to identify compound binding to Kelch domain of Keap1 protein Measured in Biochemical System Using RT-PCR - 2119-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.9811 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.9433 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | 14.7157 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 18.526 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 56.2341 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 |
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: CHEMBL1592624
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.