Detailed information for compound 1709540
Basic information
Technical information
- Name: Unnamed compound
- MW: 478.542 | Formula: C29H26N4O3
-
H donors: 1
H acceptors: 3
LogP: 5.05
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=c1c(nc2c(n1C(c1ccnc3c1cccc3)C(=O)NC1CCCCC1)cccc2)c1ccco1
- InChi: 1S/C29H26N4O3/c34-28(31-19-9-2-1-3-10-19)27(21-16-17-30-22-12-5-4-11-20(21)22)33-24-14-7-6-13-23(24)32-26(29(33)35)25-15-8-18-36-25/h4-8,11-19,27H,1-3,9-10H2,(H,31,34)
- InChiKey: NKWAKSKXGBMTML-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | hepatocyte nuclear factor 4, alpha | Starlite/ChEMBL | No references |
| Homo sapiens | perilipin 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | Get druggable targets OG5_131038 | All targets in OG5_131038 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | Get druggable targets OG5_131038 | All targets in OG5_131038 |
| Schistosoma japonicum | Transcription factor HNF-4 homolog, putative | Get druggable targets OG5_131038 | All targets in OG5_131038 |
| Schistosoma japonicum | Hepatocyte nuclear factor 4-beta, putative | Get druggable targets OG5_131038 | All targets in OG5_131038 |
| Schistosoma mansoni | hepatocyte nuclear factor 4-alpha (hnf-4-alpha) | Get druggable targets OG5_131038 | All targets in OG5_131038 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | Get druggable targets OG5_131038 | All targets in OG5_131038 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | Get druggable targets OG5_131038 | All targets in OG5_131038 |
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 |
|---|---|---|---|---|
| Onchocerca volvulus | 0.004 | 0 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0237 | 1 | 1 |
| Onchocerca volvulus | 0.004 | 0 | 0.5 | |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0237 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0237 | 1 | 1 |
| Echinococcus granulosus | acetylcholinesterase | 0.0237 | 1 | 1 |
| Onchocerca volvulus | 0.004 | 0 | 0.5 | |
| Loa Loa (eye worm) | carboxylesterase | 0.0237 | 1 | 1 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0237 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0142 | 0.5149 | 0.5149 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.004 | 0 | 0.5 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0142 | 0.5149 | 0.5149 |
| Mycobacterium ulcerans | carboxylesterase, LipT | 0.004 | 0 | 0.5 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0237 | 1 | 1 |
| Trichomonas vaginalis | spcc417.12 protein, putative | 0.004 | 0 | 0.5 |
| Echinococcus granulosus | carboxylesterase 5A | 0.0237 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0142 | 0.5149 | 0.5149 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.0237 | 1 | 1 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.004 | 0 | 0.5 |
| Brugia malayi | Carboxylesterase family protein | 0.0237 | 1 | 1 |
| Onchocerca volvulus | 0.004 | 0 | 0.5 | |
| Echinococcus multilocularis | acetylcholinesterase | 0.0237 | 1 | 1 |
| Echinococcus granulosus | acetylcholinesterase | 0.0237 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0142 | 0.5149 | 0.5149 |
| Trichomonas vaginalis | carboxylesterase domain containing protein, putative | 0.004 | 0 | 0.5 |
| Onchocerca volvulus | 0.004 | 0 | 0.5 | |
| Mycobacterium tuberculosis | Carboxylesterase LipT | 0.004 | 0 | 0.5 |
| Schistosoma mansoni | hepatocyte nuclear factor 4-alpha (hnf-4-alpha) | 0.0135 | 0.4822 | 0.4822 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | 2.231 uM | PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (functional) | 2.252 uM | PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 22.3872 uM | PubChem BioAssay. qHTS for Inhibitors of PI5P4K: Confirmation in Primary Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
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: CHEMBL2135997
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.