Detailed information for compound 60865
Basic information
Technical information
- TDR Targets ID: 60865
- Name: 4-[(E)-C-hexyl-N-methoxycarbonimidoyl]thiophe ne-2-sulfonamide
- MW: 304.429 | Formula: C12H20N2O3S2
-
H donors: 1
H acceptors: 2
LogP: 3.22
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCCC/C(=N\OC)/c1csc(c1)S(=O)(=O)N
- InChi: 1S/C12H20N2O3S2/c1-3-4-5-6-7-11(14-17-2)10-8-12(18-9-10)19(13,15)16/h8-9H,3-7H2,1-2H3,(H2,13,15,16)/b14-11+
- InChiKey: YGSATAKVHXFQCS-SDNWHVSQSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 4-[(E)-C-hexyl-N-methoxy-carbonimidoyl]thiophene-2-sulfonamide
- 4-[(1E)-1-methoxyiminoheptyl]-2-thiophenesulfonamide
- 4-(C-hexyl-N-methoxycarbonimidoyl)thiophene-2-sulfonamide
- 4-(C-hexyl-N-methoxy-carbonimidoyl)thiophene-2-sulfonamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| 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
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | Carbonic anhydrase like protein 2 precursor | carbonic anhydrase II | 260 aa | 259 aa | 32.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Protein-tyrosine phosphatase containing protein | 0.0377 | 0.5961 | 1 |
| Echinococcus multilocularis | tyrosine protein phosphatase non receptor type | 0.0377 | 0.5961 | 0.619 |
| Brugia malayi | Protein-tyrosine phosphatase | 0.028 | 0.3452 | 0.5791 |
| Echinococcus granulosus | receptor type tyrosine protein phosphatase | 0.0518 | 0.9629 | 0.9629 |
| Loa Loa (eye worm) | hypothetical protein | 0.0222 | 0.1949 | 0.3269 |
| Onchocerca volvulus | 0.0236 | 0.2319 | 0.5 | |
| Trypanosoma cruzi | carbonic anhydrase-like protein, putative | 0.0147 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0266 | 0.3082 | 0.517 |
| Leishmania major | carbonic anhydrase-like protein | 0.0147 | 0 | 0.5 |
| Schistosoma mansoni | protein tyrosine phosphatase non-receptor type nt1 | 0.0377 | 0.5961 | 1 |
| Trypanosoma brucei | carbonic anhydrase-like protein | 0.0147 | 0 | 0.5 |
| Loa Loa (eye worm) | protein-tyrosine phosphatase | 0.0377 | 0.5961 | 1 |
| Trypanosoma cruzi | carbonic anhydrase-like protein, putative | 0.0147 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0222 | 0.1949 | 0.3269 |
| Loa Loa (eye worm) | hypothetical protein | 0.0222 | 0.1949 | 0.3269 |
| Echinococcus multilocularis | receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type | 0.0518 | 0.9629 | 1 |
| Echinococcus granulosus | tyrosine protein phosphatase non receptor type | 0.0377 | 0.5961 | 0.5961 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Cysteine reaction (functional) | = 0.00005 min-1 | Ocular sensitization assay as susceptibility to nucleophilic attack by cysteine | ChEMBL. | 8201598 |
| IC50 (binding) | = 4.7 nM | Activity against human carbonic anhydrase II | ChEMBL. | 8201598 |
| IC50 (binding) | = 4.7 nM | Activity against human carbonic anhydrase II | ChEMBL. | 8201598 |
| Inhibition (binding) | = 82 % | Ex Vivo evaluation of the ability to penetrate the rabbit eye and inhibit carbonic anhydrase in a homogenate of the iris ciliary body | ChEMBL. | 8201598 |
| Inhibition (binding) | = 82 % | Ex Vivo evaluation of the ability to penetrate the rabbit eye and inhibit carbonic anhydrase in a homogenate of the iris ciliary body | ChEMBL. | 8201598 |
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: CHEMBL42675
- PubChem: 10086394
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.