Detailed information for compound 974352
Basic information
Technical information
- Name: Unnamed compound
- MW: 551.08 | Formula: C29H35ClN6O3
-
H donors: 3
H acceptors: 3
LogP: 3.39
Rotable bonds: 11
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(Nc1cc(cc(c1)C(=O)NCCN1CCOCC1)Nc1ccnc2c1ccc(c2)Cl)CN1CCCCC1
- InChi: 1S/C29H35ClN6O3/c30-22-4-5-25-26(6-7-31-27(25)18-22)33-23-16-21(29(38)32-8-11-35-12-14-39-15-13-35)17-24(19-23)34-28(37)20-36-9-2-1-3-10-36/h4-7,16-19H,1-3,8-15,20H2,(H,31,33)(H,32,38)(H,34,37)
- InChiKey: AJQPACFJCOHFMZ-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
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 |
|---|---|---|---|---|
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0266994 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0267 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0267 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0266994 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0267 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0266994 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0266994 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0267 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0266994 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.0266994 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0267 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0267 | 1 | 0.5 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0266994 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0266994 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0266994 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0267 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0267 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0266994 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0267 | 1 | 0.5 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0267 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0267 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0266994 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0267 | 1 | 0.5 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0266994 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0266994 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0267 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0267 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0267 | 1 | 1 |
| Onchocerca volvulus | 0.0267 | 1 | 0.5 | |
| Brugia malayi | ecdysteroid receptor | 0.0266994 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0266994 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0267 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0266994 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0266994 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0266994 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0266994 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0266994 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0266994 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0267 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0266994 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0267 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0267 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0266994 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0266994 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0267 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0267 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0267 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0266994 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0267 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0267 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0266994 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0266994 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0266994 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0266994 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0266994 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0266994 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0266994 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0266994 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0266994 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0266994 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0267 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0266994 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0266994 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0266994 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0267 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0266994 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0266994 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0266994 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0266994 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0266994 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0266994 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0266994 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0266994 | 1 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0267 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0267 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0266994 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0267 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0266994 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0266994 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0266994 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0266994 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0267 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0266994 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0266994 | 1 | 0.5 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0267 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0266994 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0267 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0266994 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0266994 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0266994 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0266994 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0267 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0266994 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0266994 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0267 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0266994 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0267 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0266994 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0266994 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0266994 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0266994 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0267 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.0267 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0266994 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0267 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0266994 | 1 | 1 |
| Onchocerca volvulus | 0.0266994 | 1 | 0.5 | |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0267 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0266994 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0266994 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0266994 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0267 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Binding affinity to recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3) by saturation transfer difference analysis | ChEMBL. | 23415087 | |
| CC50 (ADMET) | > 32 uM | Cytotoxicity against human MRC5 cells after 7 days by MTT assay | ChEMBL. | 18226428 |
| IC50 (functional) | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum THAI/Thailand as [3H]hypoxanthine uptake after 24 hrs by semi-automated micro dilution | ChEMBL. | 18226428 | |
| IC50 (functional) | Antimalarial activity after 24 hrs against chloroquine-resistant Plasmodium falciparum K1/Thailand by [3H]hypoxanthine uptake | ChEMBL. | 18226428 | |
| IC50 (functional) | = 58.6 nM | Antimalarial activity after 24 hrs against chloroquine-resistant Plasmodium falciparum FcB1R/Colombia by [3H]hypoxanthine uptake | ChEMBL. | 18226428 |
| Kd (binding) | Binding affinity to recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay | ChEMBL. | 23415087 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 18226428 |
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: CHEMBL472404
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.