Detailed information for compound 310493
Basic information
Technical information
- TDR Targets ID: 310493
- Name: 2-[4-[4-(benzylcarbamoyl)phenyl]phenyl]sulfon ylacetic acid
- MW: 409.455 | Formula: C22H19NO5S
-
H donors: 2
H acceptors: 5
LogP: 3.15
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)CS(=O)(=O)c1ccc(cc1)c1ccc(cc1)C(=O)NCc1ccccc1
- InChi: 1S/C22H19NO5S/c24-21(25)15-29(27,28)20-12-10-18(11-13-20)17-6-8-19(9-7-17)22(26)23-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,23,26)(H,24,25)
- InChiKey: ABSXHTJGFTULRK-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[4-[4-[(benzylamino)-oxomethyl]phenyl]phenyl]sulfonylacetic acid
- 2-[4-[4-(phenylmethylcarbamoyl)phenyl]phenyl]sulfonylethanoic acid
- 2-[4-[4-(phenylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
- 2-[4-[4-[oxo-(phenylmethylamino)methyl]phenyl]phenyl]sulfonylacetic acid
- (4'-Benzylcarbamoyl-biphenyl-4-sulfonyl)-acetic acid
- AIDS-191138
- AIDS191138
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Human papillomavirus type 11 | Replication protein E1 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Echinococcus multilocularis | transfer RNA-Gly | 0.0052 | 1 | 1 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0 | 0.5 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Schistosoma mansoni | hypothetical protein | 0.005 | 0 | 0.5 |
| Echinococcus granulosus | glycoprotein Antigen 5 | 0.005 | 0 | 0.5 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.005 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.005 | 0 | 0.5 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.005 | 0 | 0.5 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.005 | 0 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.005 | 0 | 0.5 |
| Echinococcus granulosus | enteropeptidase | 0.005 | 0 | 0.5 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.005 | 0 | 0.5 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0 | 0.5 |
| Echinococcus granulosus | Peptidase S1 S6 chymotrypsin Hap | 0.005 | 0 | 0.5 |
| Brugia malayi | Trypsin family protein | 0.005 | 0 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.005 | 0 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.005 | 0 | 0.5 |
| Echinococcus granulosus | subfamily S1A unassigned peptidase S01 family | 0.005 | 0 | 0.5 |
| Brugia malayi | Trypsin-like protease protein 5 | 0.005 | 0 | 0.5 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.005 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0 | 0.5 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.005 | 0 | 0.5 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.005 | 0 | 0.5 |
| Echinococcus multilocularis | transfer RNA-Gly | 0.0052 | 1 | 1 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Onchocerca volvulus | 0.005 | 0 | 0.5 | |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Brugia malayi | Trypsin family protein | 0.005 | 0 | 0.5 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.005 | 0 | 0.5 |
| Brugia malayi | Trypsin family protein | 0.005 | 0 | 0.5 |
| Echinococcus granulosus | transmembrane protease serine 3 | 0.005 | 0 | 0.5 |
| Brugia malayi | Trypsin family protein | 0.005 | 0 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.005 | 0 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.005 | 0 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.005 | 0 | 0.5 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.005 | 0 | 0.5 |
| Echinococcus multilocularis | transfer RNA-Gly | 0.0052 | 1 | 1 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0 | 0.5 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Echinococcus granulosus | Mastin | 0.005 | 0 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.005 | 0 | 0.5 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0 | 0.5 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.005 | 0 | 0.5 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.005 | 0 | 0.5 |
| Schistosoma mansoni | aminopeptidase PILS (M01 family) | 0.005 | 0 | 0.5 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.005 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0 | 0.5 |
| Brugia malayi | Chymotrypsin-like protease CTRL-1 precursor | 0.005 | 0 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.005 | 0 | 0.5 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
| Echinococcus multilocularis | transfer RNA-Trp | 0.0052 | 1 | 1 |
| Loa Loa (eye worm) | trypsin family protein | 0.005 | 0 | 0.5 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 0.51 uM | Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase | ChEMBL. | 14695816 |
| IC50 (functional) | = 0.51 uM | Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase | ChEMBL. | 14695816 |
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: CHEMBL178044
- PubChem: 515080
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.