Detailed information for compound 1781868
Basic information
Technical information
- TDR Targets ID: 1781868
- Name: 2-(4-chlorophenyl)-N-[(4-sulfamoylphenyl)meth yl]acetamide
- MW: 338.809 | Formula: C15H15ClN2O3S
-
H donors: 2
H acceptors: 3
LogP: 1.82
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Cc1ccc(cc1)Cl)NCc1ccc(cc1)S(=O)(=O)N
- InChi: 1S/C15H15ClN2O3S/c16-13-5-1-11(2-6-13)9-15(19)18-10-12-3-7-14(8-4-12)22(17,20)21/h1-8H,9-10H2,(H,18,19)(H2,17,20,21)
- InChiKey: ITMKYTFEDWQHSR-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-(4-chlorophenyl)-N-(4-sulfamoylbenzyl)acetamide
- 2-(4-chlorophenyl)-N-[(4-sulfamoylphenyl)methyl]ethanamide
- ZINC04696162
- STK158672
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | carbonic anhydrase II | Starlite/ChEMBL | References |
| Homo sapiens | carbonic anhydrase IX | Starlite/ChEMBL | References |
| Homo sapiens | carbonic anhydrase XII | Starlite/ChEMBL | References |
| Homo sapiens | carbonic anhydrase I | 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 |
|---|---|---|---|---|---|
| Trypanosoma cruzi | carbonic anhydrase-like protein, putative | carbonic anhydrase XII | 354 aa | 295 aa | 23.1 % |
| Brugia malayi | Carbonic anhydrase like protein 2 precursor | carbonic anhydrase II | 260 aa | 259 aa | 32.0 % |
| Trypanosoma brucei | carbonic anhydrase-like protein | carbonic anhydrase I | 261 aa | 281 aa | 25.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | conserved hypothetical protein | 0.025 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.025 | 1 | 1 |
| Trypanosoma brucei | carbonic anhydrase-like protein | 0.0248 | 0.9682 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.025 | 1 | 1 |
| Giardia lamblia | NADPH oxidoreductase, putative | 0.025 | 1 | 0.5 |
| Loa Loa (eye worm) | carbonic anhydrase 3 | 0.0248 | 0.9682 | 0.5 |
| Brugia malayi | Putative carbonic anhydrase 5 precursor | 0.0248 | 0.9682 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.025 | 1 | 1 |
| Brugia malayi | Eukaryotic-type carbonic anhydrase family protein | 0.0248 | 0.9682 | 0.5 |
| Trichomonas vaginalis | NAD(P)H dehydrogenase, putative | 0.025 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.025 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.025 | 1 | 1 |
| Echinococcus multilocularis | carbonic anhydrase II | 0.0248 | 0.9682 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.025 | 1 | 1 |
| Schistosoma mansoni | carbonic anhydrase II (carbonate dehydratase II) | 0.0248 | 0.9682 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.025 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.025 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.025 | 1 | 1 |
| Trichomonas vaginalis | NAD(P)H dehydrogenase, putative | 0.025 | 1 | 1 |
| Echinococcus granulosus | carbonic anhydrase II | 0.0248 | 0.9682 | 0.5 |
| Loa Loa (eye worm) | eukaryotic-type carbonic anhydrase | 0.0248 | 0.9682 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.025 | 1 | 1 |
| Giardia lamblia | NADPH oxidoreductase, putative | 0.025 | 1 | 0.5 |
| Trichomonas vaginalis | NAD(P)H dehydrogenase, putative | 0.025 | 1 | 1 |
| Schistosoma mansoni | carbonic anhydrase II (carbonate dehydratase II) | 0.0248 | 0.9682 | 0.5 |
| Leishmania major | carbonic anhydrase-like protein | 0.0248 | 0.9682 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.025 | 1 | 1 |
| Trypanosoma cruzi | carbonic anhydrase-like protein, putative | 0.0248 | 0.9682 | 0.5 |
| Trypanosoma cruzi | carbonic anhydrase-like protein, putative | 0.0248 | 0.9682 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.025 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 0.53 nM | Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay | ChEMBL. | 23842519 |
| Ki (binding) | = 0.57 nM | Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay | ChEMBL. | 23842519 |
| Ki (binding) | = 0.81 nM | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay | ChEMBL. | 23815159 |
| Ki (binding) | = 0.81 nM | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 10 mins by CO2 hydration stopped-flow assay | ChEMBL. | 23842519 |
| Ki (binding) | = 109 nM | Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay | ChEMBL. | 23815159 |
| Ki (binding) | = 109 nM | Inhibition of human recombinant carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay | ChEMBL. | 23842519 |
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: CHEMBL2402756
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.