Detailed information for compound 308818
Basic information
Technical information
- TDR Targets ID: 308818
- Name: 2-[4-[3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]e thyl]phenyl]phenyl]sulfonylacetic acid
- MW: 437.508 | Formula: C24H23NO5S
-
H donors: 2
H acceptors: 5
LogP: 3.49
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(N[C@@H](c1ccccc1)C)Cc1cccc(c1)c1ccc(cc1)S(=O)(=O)CC(=O)O
- InChi: 1S/C24H23NO5S/c1-17(19-7-3-2-4-8-19)25-23(26)15-18-6-5-9-21(14-18)20-10-12-22(13-11-20)31(29,30)16-24(27)28/h2-14,17H,15-16H2,1H3,(H,25,26)(H,27,28)/t17-/m1/s1
- InChiKey: BTZDSENLZFIOIZ-QGZVFWFLSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[4-[3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylethanoic acid
- 2-[4-[3-[2-keto-2-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid
- AIDS-191249
- AIDS191249
- Acetic acid, [[3'-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl][1,1'-biphenyl]-4-yl]sulfonyl]-
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 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0025 | 0.2224 | 0.2224 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Brugia malayi | Calcium binding EGF domain containing protein | 0.0054 | 0.7749 | 0.7733 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | fibrillin 1 | 0.0015 | 0.0291 | 0.0291 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Brugia malayi | Carboxylesterase family protein | 0.0065 | 1 | 1 |
| Echinococcus granulosus | acetylcholinesterase | 0.0065 | 1 | 1 |
| Brugia malayi | Fibulin-1 precursor | 0.0015 | 0.0291 | 0.0223 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.036 | 0.036 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.1032 | 0.1032 |
| Echinococcus granulosus | laminin | 0.0015 | 0.0291 | 0.0291 |
| Loa Loa (eye worm) | calcium binding EGF domain-containing protein | 0.0054 | 0.7749 | 0.7749 |
| Loa Loa (eye worm) | hypothetical protein | 0.0042 | 0.5535 | 0.5535 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0065 | 1 | 1 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Loa Loa (eye worm) | multiple epidermal growth factor-like domains 6 | 0.0015 | 0.0291 | 0.0291 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0025 | 0.2224 | 0.2224 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Brugia malayi | Calcium binding EGF domain containing protein | 0.0015 | 0.0291 | 0.0223 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0065 | 1 | 1 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Brugia malayi | Low-density lipoprotein receptor repeat class B containing protein | 0.0027 | 0.2665 | 0.2614 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | transfer RNA-Gly | 0.0052 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0065 | 1 | 1 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0025 | 0.2224 | 0.2224 |
| Schistosoma mansoni | hypothetical protein | 0.0025 | 0.2224 | 0.2224 |
| Echinococcus multilocularis | transfer RNA-Gly | 0.0052 | 0.7389 | 0.7389 |
| Echinococcus granulosus | carboxylesterase 5A | 0.0065 | 1 | 1 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.2956 | 0.2956 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0025 | 0.2224 | 0.2224 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Loa Loa (eye worm) | carboxylesterase | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0065 | 1 | 1 |
| Echinococcus granulosus | 5'partial|3'partial|non capsid protein NS 1 | 0.0025 | 0.2224 | 0.2224 |
| Toxoplasma gondii | calcium binding egf domain-containing protein | 0.0015 | 0.0291 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0065 | 1 | 1 |
| Echinococcus multilocularis | transfer RNA-Gly | 0.0052 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Onchocerca volvulus | 0.0054 | 0.7749 | 1 | |
| Echinococcus granulosus | acetylcholinesterase | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | low-density lipoprotein receptor repeat class B containing protein | 0.0027 | 0.2665 | 0.2665 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Toxoplasma gondii | calcium binding egf domain-containing protein | 0.0015 | 0.0291 | 0.5 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.0065 | 1 | 1 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Loa Loa (eye worm) | hypothetical protein | 0.0065 | 1 | 1 |
| Echinococcus multilocularis | non capsid protein NS 1 | 0.0052 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | laminin | 0.0015 | 0.0291 | 0.0291 |
| Echinococcus multilocularis | transfer RNA-Trp | 0.0052 | 0.7389 | 0.7389 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 0.32 uM | Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase | ChEMBL. | 14695816 |
| IC50 (functional) | = 0.32 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: CHEMBL175036
- PubChem: 515157
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.