Detailed information for compound 609258
Basic information
Technical information
- TDR Targets ID: 609258
- Name: N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-yle thyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H- pyrrole-2-carboxamide
- MW: 508.675 | Formula: C28H36N4O3S
-
H donors: 2
H acceptors: 2
LogP: 3.93
Rotable bonds: 12
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(C(N(C(=O)c1ccc([nH]1)c1ccccc1)CCCN1CCOCC1)c1cccs1)NC(C)(C)C
- InChi: 1S/C28H36N4O3S/c1-28(2,3)30-26(33)25(24-11-7-20-36-24)32(15-8-14-31-16-18-35-19-17-31)27(34)23-13-12-22(29-23)21-9-5-4-6-10-21/h4-7,9-13,20,25,29H,8,14-19H2,1-3H3,(H,30,33)
- InChiKey: JATAADIPJGKMSK-UHFFFAOYSA-N
Network
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Synonyms
- N-[2-(tert-butylamino)-2-oxo-1-(2-thienyl)ethyl]-N-(3-morpholinopropyl)-5-phenyl-1H-pyrrole-2-carboxamide
- N-[2-(tert-butylamino)-2-keto-1-(2-thienyl)ethyl]-N-(3-morpholinopropyl)-5-phenyl-1H-pyrrole-2-carboxamide
- N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-yl-ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide
- ASN 03651680
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 | Nuclear hormone receptor family member nhr-19 | 0.0326 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0326 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0326 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0326 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0326 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0326 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0326 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0326 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0326 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0326 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0326 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0326 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0326 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0326 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0326 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0326 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0326 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0199 | 0.1694 | 0.1694 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0326 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0326 | 1 | 1 |
| Echinococcus granulosus | geminin | 0.0199 | 0.1694 | 0.1694 |
| Loa Loa (eye worm) | hypothetical protein | 0.0326 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0326 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0326 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0326 | 1 | 1 |
| Echinococcus multilocularis | geminin | 0.0199 | 0.1694 | 0.1694 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0326 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0326 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0326 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0326 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0326 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0326 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0326 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0326 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0326 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0326 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0326 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0326 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0326 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0326 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0326 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0326 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0326 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0326 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0326 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0326 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0326 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0326 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0326 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0326 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0326 | 1 | 1 |
| Onchocerca volvulus | 0.0326 | 1 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0326 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0326 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0326 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0326 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0326 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0326 | 1 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0326 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0326 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0199 | 0.1694 | 0.1694 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0326 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0326 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0326 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0326 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0326 | 1 | 0.5 |
| Schistosoma mansoni | coup transcription factor | 0.0326 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0326 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0326 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0326 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0326 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0326 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0326 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0326 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. | ChEMBL. | 22096101 | |
| CC50 (functional) | > 10 uM | Huh7 cytotoxicity for Pf inhibitors | Novartis-GNF Malaria Box. | No reference |
| CC50 | > 10 uM | NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) | ChEMBL. | 18579783 |
| EC50 (functional) | = 1.107 uM | W2 Pf proliferation inhibition | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | = 1.107 uM | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| EC50 (functional) | = 1.227 uM | PF proliferation inhibition 3D7 | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | = 1.227 uM | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| IFI promiscuity index | = 0.03261 | IFI promiscuity index | Novartis-GNF Malaria Box. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 18579783 |
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: CHEMBL602216
- Search by Novartis-GNF Malaria Box
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.