Detailed information for compound 147070
Basic information
Technical information
- TDR Targets ID: 147070
- Name: 2-[(4-methylphenyl)sulfonylcarbamoylamino]-N- [1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazo l-5-yl)amino]propan-2-yl]-3-phenylpropanamide
- MW: 548.658 | Formula: C22H24N6O5S3
-
H donors: 4
H acceptors: 7
LogP: 2.76
Rotable bonds: 13
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(NS(=O)(=O)c1ccc(cc1)C)NC(C(=O)NC(C(=O)Nc1nnc(s1)S)C)Cc1ccccc1
- InChi: 1S/C22H24N6O5S3/c1-13-8-10-16(11-9-13)36(32,33)28-20(31)24-17(12-15-6-4-3-5-7-15)19(30)23-14(2)18(29)25-21-26-27-22(34)35-21/h3-11,14,17H,12H2,1-2H3,(H,23,30)(H,27,34)(H2,24,28,31)(H,25,26,29)
- InChiKey: KXLQATQMHVLQBR-UHFFFAOYSA-N
Network
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Synonyms
- N-[1-methyl-2-oxo-2-[(2-thioxo-3H-1,3,4-thiadiazol-5-yl)amino]ethyl]-3-phenyl-2-(p-tolylsulfonylcarbamoylamino)propanamide
- N-[1-methyl-2-oxo-2-[(2-thioxo-3H-1,3,4-thiadiazol-5-yl)amino]ethyl]-2-[[oxo-(p-tolylsulfonylamino)methyl]amino]-3-phenylpropanamide
- 2-[(4-methylphenyl)sulfonylcarbamoylamino]-N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-propanamide
- N-[2-keto-1-methyl-2-[(2-thioxo-3H-1,3,4-thiadiazol-5-yl)amino]ethyl]-3-phenyl-2-(tosylcarbamoylamino)propionamide
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 |
|---|---|---|---|---|
| Schistosoma mansoni | retinoblastoma-binding protein 4 (rbbp4) | 0.0008 | 0.0021 | 0.0022 |
| Brugia malayi | Protein kinase domain containing protein | 0.0008 | 0.00000014065 | 0.00000051048 |
| Echinococcus multilocularis | Ankyrin | 0.0008 | 0.0021 | 0.0021 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0038 | 0.924 | 0.5 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0038 | 0.924 | 0.924 |
| Brugia malayi | Uncoordinated protein 44 | 0.0008 | 0.00000014065 | 0.00000051048 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0017 | 0.2755 | 1 |
| Schistosoma mansoni | ankyrin 23/unc44 | 0.0008 | 0.00000014065 | 0.00000015222 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0038 | 0.924 | 1 |
| Onchocerca volvulus | 0.0017 | 0.2755 | 1 | |
| Echinococcus granulosus | intermediate filament protein | 0.0017 | 0.2755 | 0.2755 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0038 | 0.924 | 1 |
| Echinococcus multilocularis | musashi | 0.0017 | 0.2755 | 0.2755 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0038 | 0.924 | 0.5 |
| Echinococcus multilocularis | nuclear factor of activated T cells 5 | 0.004 | 1 | 1 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0038 | 0.924 | 0.5 |
| Echinococcus granulosus | Ankyrin | 0.0008 | 0.0021 | 0.0021 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0038 | 0.924 | 0.924 |
| Schistosoma mansoni | lamin | 0.0017 | 0.2755 | 0.2982 |
| Echinococcus granulosus | cytoplasmic intermediate filament protein | 0.0008 | 0.0075 | 0.0075 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0038 | 0.924 | 0.5 |
| Echinococcus granulosus | lamin | 0.0017 | 0.2755 | 0.2755 |
| Brugia malayi | cytoplasmic intermediate filament protein | 0.0009 | 0.035 | 0.1269 |
| Echinococcus multilocularis | cytoplasmic intermediate filament protein | 0.0008 | 0.0075 | 0.0075 |
| Schistosoma mansoni | intermediate filament proteins | 0.0017 | 0.2755 | 0.2982 |
| Echinococcus granulosus | ankyrin repeat and death domain containing protein | 0.0008 | 0.00000014065 | 0.00000014065 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0038 | 0.924 | 0.5 |
| Schistosoma mansoni | lamin | 0.0017 | 0.2755 | 0.2982 |
| Brugia malayi | Death domain containing protein | 0.0008 | 0.00000014065 | 0.00000051048 |
| Brugia malayi | intermediate filament protein | 0.0017 | 0.2755 | 1 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0017 | 0.2755 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0038 | 0.924 | 0.5 |
| Echinococcus multilocularis | lamin | 0.0017 | 0.2755 | 0.2755 |
| Loa Loa (eye worm) | hypothetical protein | 0.0008 | 0.0021 | 0.0075 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.2661 | 0.9656 |
| Onchocerca volvulus | 0.0017 | 0.2755 | 1 | |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0017 | 0.2755 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0008 | 0.0075 | 0.0271 |
| Echinococcus multilocularis | lamin dm0 | 0.0017 | 0.2755 | 0.2755 |
| Echinococcus multilocularis | ankyrin repeat and death domain containing protein | 0.0008 | 0.00000014065 | 0.00000014065 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0009 | 0.035 | 0.1269 |
| Echinococcus granulosus | lamin dm0 | 0.0017 | 0.2755 | 0.2755 |
| Loa Loa (eye worm) | hypothetical protein | 0.0017 | 0.2755 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 4 uM | Inhibition of Clostridium histolyticum collagenase | ChEMBL. | 12217351 |
| Ki (binding) | = 5 uM | Inhibition of human matrix metalloproteinase-8 | ChEMBL. | 12217351 |
| Ki (binding) | = 5 uM | Inhibition of human matrix metalloproteinase-9 | ChEMBL. | 12217351 |
| Ki (binding) | = 7 uM | Inhibition of human matrix metalloproteinase-2 | ChEMBL. | 12217351 |
| Ki (binding) | = 15 uM | Inhibition of human matrix metalloproteinase-1 | ChEMBL. | 12217351 |
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.
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.