Detailed information for compound 828532
Basic information
Technical information
- TDR Targets ID: 828532
- Name: 1-[(3-chlorophenyl)methyl]-4-[[(4-fluoropheny l)methylamino]methyl]-2,5-dimethylpyrrole-3-c arboxylic acid
- MW: 400.874 | Formula: C22H22ClFN2O2
-
H donors: 2
H acceptors: 2
LogP: 1.9
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccc(cc1)CNCc1c(C)n(c(c1C(=O)O)C)Cc1cccc(c1)Cl
- InChi: 1S/C22H22ClFN2O2/c1-14-20(12-25-11-16-6-8-19(24)9-7-16)21(22(27)28)15(2)26(14)13-17-4-3-5-18(23)10-17/h3-10,25H,11-13H2,1-2H3,(H,27,28)
- InChiKey: IXJZCVTUQCXISS-UHFFFAOYSA-N
Network
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Synonyms
- 1-[(3-chlorophenyl)methyl]-4-[[(4-fluorophenyl)methylamino]methyl]-2,5-dimethyl-pyrrole-3-carboxylic acid
- 1-[(3-chlorophenyl)methyl]-4-[[(4-fluorophenyl)methylamino]methyl]-2,5-dimethyl-3-pyrrolecarboxylic acid
- 1-(3-chlorobenzyl)-4-[[(4-fluorobenzyl)amino]methyl]-2,5-dimethyl-pyrrole-3-carboxylic acid
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 |
|---|---|---|---|---|
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.02 | 1 | 1 |
| Trypanosoma brucei | cytochrome P450, putative | 0.0103 | 0 | 0.5 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.02 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0106 | 0.0333 | 0.0333 |
| Loa Loa (eye worm) | hypothetical protein | 0.02 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.02 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.02 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.02 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0103 | 0 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.02 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.02 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0106 | 0.0333 | 0.0333 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.02 | 1 | 1 |
| Leishmania major | cytochrome p450-like protein | 0.0103 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0106 | 0.0333 | 0.0333 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.02 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.02 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.02 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.02 | 1 | 0.5 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0103 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.02 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.02 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0106 | 0.0333 | 0.0333 |
| Schistosoma mansoni | coup transcription factor | 0.02 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.02 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.02 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.02 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.02 | 1 | 1 |
| Onchocerca volvulus | 0.02 | 1 | 0.5 | |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.02 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0103 | 0 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.02 | 1 | 1 |
| Brugia malayi | nuclear receptor RXR | 0.0106 | 0.0333 | 0.0333 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.02 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.02 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.02 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.02 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0106 | 0.0333 | 0.0333 |
| Brugia malayi | nuclear receptor NHR-88 | 0.02 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.02 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.02 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.02 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0106 | 0.0333 | 0.0333 |
| Loa Loa (eye worm) | hypothetical protein | 0.0106 | 0.0333 | 0.0333 |
| Brugia malayi | nuclear hormone receptor | 0.02 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.02 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0106 | 0.0333 | 0.0333 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.02 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.02 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.02 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.02 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.02 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.02 | 1 | 0.5 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.02 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.02 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.02 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0106 | 0.0333 | 0.0333 |
| Loa Loa (eye worm) | hypothetical protein | 0.0106 | 0.0333 | 0.0333 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.02 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.02 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.02 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.02 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.02 | 1 | 0.5 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.02 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.02 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.02 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.02 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.02 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.02 | 1 | 1 |
Activities
No activities found for this compound.
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
- Search by Saint Jude
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.