Detailed information for compound 165051
Basic information
Technical information
- TDR Targets ID: 165051
- Name: 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N- (2-iodo-4-sulfamoylphenyl)acetamide perchlora te
- MW: 649.883 | Formula: C23H25ClIN3O7S
-
H donors: 2
H acceptors: 7
LogP: 6.66
Rotable bonds: 8
Rule of 5 violations (Lipinski): 2 - SMILES: [O-][Cl](=O)(=O)=O.CCc1cc(cc([n+]1CC(=O)Nc1ccc(cc1I)S(=O)(=O)N)CC)c1ccccc1
- InChi: 1S/C23H24IN3O3S.ClHO4/c1-3-18-12-17(16-8-6-5-7-9-16)13-19(4-2)27(18)15-23(28)26-22-11-10-20(14-21(22)24)31(25,29)30;2-1(3,4)5/h5-14H,3-4,15H2,1-2H3,(H2-,25,26,28,29,30);(H,2,3,4,5)
- InChiKey: IHHGZOFOCNKNJX-UHFFFAOYSA-N
Network
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Synonyms
- 2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)-N-(2-iodo-4-sulfamoyl-phenyl)acetamide perchlorate
- 2-(2,6-diethyl-4-phenyl-1-pyridin-1-iumyl)-N-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate
- 2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)-N-(2-iodo-4-sulfamoyl-phenyl)ethanamide perchlorate
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | carbonic anhydrase I | Starlite/ChEMBL | References |
| Bos taurus | Carbonic anhydrase IV | Starlite/ChEMBL | References |
| Homo sapiens | carbonic anhydrase II | 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 |
|---|---|---|---|---|
| Mycobacterium ulcerans | 3-oxoacyl-ACP synthase | 0.2433 | 1 | 0.5 |
| Plasmodium falciparum | beta-ketoacyl-ACP synthase III | 0.2433 | 1 | 0.5 |
| Entamoeba histolytica | fatty acid elongase, putative | 0.0316 | 0 | 0.5 |
| Entamoeba histolytica | fatty acid elongase, putative | 0.0316 | 0 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | 3-oxoacyl-ACP synthase | 0.2433 | 1 | 0.5 |
| Mycobacterium ulcerans | beta-ketoacyl synthase-like protein | 0.2433 | 1 | 0.5 |
| Plasmodium vivax | beta-ketoacyl-acyl carrier protein synthase III precursor, putative | 0.2433 | 1 | 0.5 |
| Mycobacterium tuberculosis | 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) | 0.2433 | 1 | 0.5 |
| Entamoeba histolytica | fatty acid elongase, putative | 0.0316 | 0 | 0.5 |
| Entamoeba histolytica | fatty acid elongase, putative | 0.0316 | 0 | 0.5 |
| Entamoeba histolytica | fatty acid elongase, putative | 0.0316 | 0 | 0.5 |
| Mycobacterium ulcerans | 3-oxoacyl-ACP synthase | 0.2433 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 25 nM | Inhibitory activity against human carbonic anhydrase II (CA2) | ChEMBL. | 10649985 |
| Ki (binding) | = 25 nM | Inhibitory activity against human carbonic anhydrase II (CA2) | ChEMBL. | 10649985 |
| Ki (binding) | = 64 nM | Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes | ChEMBL. | 10649985 |
| Ki (binding) | = 64 nM | Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes | ChEMBL. | 10649985 |
| Ki (binding) | = 620 nM | Inhibitory activity against human carbonic anhydrase I (CA1) | ChEMBL. | 10649985 |
| Ki (binding) | = 620 nM | Inhibitory activity against human carbonic anhydrase I (CA1) | ChEMBL. | 10649985 |
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: CHEMBL419536
- PubChem: 10556211
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.