Detailed information for compound 1770646
Basic information
Technical information
- Name: Unnamed compound
- MW: 500.589 | Formula: C29H32N4O4
-
H donors: 1
H acceptors: 4
LogP: 3.8
Rotable bonds: 8
Rule of 5 violations (Lipinski): 2 - SMILES: CC1CN(CCC1C(=O)COc1cccc2c1cccc2)c1ccc(cn1)C(=O)N1CCCC1C(=O)N
- InChi: 1S/C29H32N4O4/c1-19-17-32(27-12-11-21(16-31-27)29(36)33-14-5-9-24(33)28(30)35)15-13-22(19)25(34)18-37-26-10-4-7-20-6-2-3-8-23(20)26/h2-4,6-8,10-12,16,19,22,24H,5,9,13-15,17-18H2,1H3,(H2,30,35)
- InChiKey: UOVRUCQCDIYKSY-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 | ectonucleotide pyrophosphatase/phosphodiesterase 2 | 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 |
|---|---|---|---|---|
| Entamoeba histolytica | hypothetical protein | 0.0035 | 0.0759 | 1 |
| Mycobacterium ulcerans | hypothetical protein | 0.0023 | 0.0249 | 1 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0023 | 0.0249 | 1 |
| Trypanosoma cruzi | DNA/RNA non-specific endonuclease protein-like, putative | 0.0024 | 0.0306 | 0.5 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.004 | 0.0999 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0087 | 0.301 | 1 |
| Schistosoma mansoni | ectonucleotide pyrophosphatase/phosphodiesterase | 0.004 | 0.0999 | 0.2563 |
| Trypanosoma brucei | endonuclease G, putative | 0.0024 | 0.0306 | 0.5 |
| Schistosoma mansoni | ectonucleotide pyrophosphatase/phosphodiesterase | 0.004 | 0.0999 | 0.2563 |
| Plasmodium vivax | acyl-CoA synthetase, putative | 0.0017 | 0 | 0.5 |
| Mycobacterium ulcerans | long-chain-fatty-acid--CoA ligase | 0.0023 | 0.0249 | 1 |
| Brugia malayi | Thrombospondin type 1 domain containing protein | 0.0087 | 0.301 | 0.2832 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.0999 | 0.0999 |
| Loa Loa (eye worm) | thrombospondin type 1 domain-containing protein | 0.0087 | 0.301 | 0.301 |
| Loa Loa (eye worm) | hypothetical protein | 0.0023 | 0.0249 | 0.0249 |
| Mycobacterium leprae | PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) | 0.0023 | 0.0249 | 0.5 |
| Mycobacterium tuberculosis | Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) | 0.0023 | 0.0249 | 1 |
| Trypanosoma cruzi | endonuclease G, putative | 0.0024 | 0.0306 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0035 | 0.0759 | 1 |
| Loa Loa (eye worm) | O-glycosyl hydrolase family 30 protein | 0.025 | 1 | 1 |
| Brugia malayi | endonuclease G, mitochondrial precursor | 0.0024 | 0.0306 | 0.0059 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.025 | 1 | 1 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0035 | 0.0759 | 0.6536 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0035 | 0.0759 | 0.1675 |
| Mycobacterium ulcerans | long-chain-fatty-acid-CoA ligase | 0.0023 | 0.0249 | 1 |
| Trypanosoma brucei | endonuclease G, putative | 0.0024 | 0.0306 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0035 | 0.0759 | 1 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.004 | 0.0999 | 1 |
| Chlamydia trachomatis | acylglycerophosphoethanolamine acyltransferase | 0.0017 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.0999 | 0.0999 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.004 | 0.0999 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0023 | 0.0249 | 0.0249 |
| Loa Loa (eye worm) | hypothetical protein | 0.0023 | 0.0249 | 0.0249 |
| Loa Loa (eye worm) | hypothetical protein | 0.0034 | 0.0726 | 0.0726 |
| Onchocerca volvulus | 0.0087 | 0.301 | 0.4557 | |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.004 | 0.0999 | 1 |
| Echinococcus granulosus | ectonucleotide | 0.0034 | 0.0726 | 0.6061 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.004 | 0.0999 | 1 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.004 | 0.0999 | 1 |
| Onchocerca volvulus | Glucosylceramidase homolog | 0.0164 | 0.6308 | 1 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.004 | 0.0999 | 1 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0023 | 0.0249 | 1 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.004 | 0.0999 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0035 | 0.0759 | 0.1675 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0034 | 0.0726 | 0.6061 |
| Brugia malayi | Type I phosphodiesterase / nucleotide pyrophosphatase family protein | 0.004 | 0.0999 | 0.0769 |
| Leishmania major | endonuclease G, putative | 0.0024 | 0.0306 | 1 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0023 | 0.0249 | 1 |
| Echinococcus multilocularis | ectonucleotide | 0.0034 | 0.0726 | 0.6061 |
| Trypanosoma cruzi | DNA/RNA non-specific endonuclease protein-like, putative | 0.0024 | 0.0306 | 0.5 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.004 | 0.0999 | 1 |
| Onchocerca volvulus | 0.004 | 0.0999 | 0.1238 | |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.025 | 1 | 1 |
| Leishmania major | DNA/RNA non-specific endonuclease-like protein | 0.0024 | 0.0306 | 1 |
| Trypanosoma brucei | endonuclease G, putative | 0.0024 | 0.0306 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.0999 | 0.0999 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0173 | 0.6687 | 0.1027 |
| Onchocerca volvulus | 0.004 | 0.0999 | 0.1238 | |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.004 | 0.0999 | 1 |
| Trypanosoma cruzi | endonuclease G, putative | 0.0024 | 0.0306 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0173 | 0.6687 | 0.1027 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.025 | 1 | 1 |
| Mycobacterium leprae | PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) | 0.0023 | 0.0249 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.025 | 1 | 1 |
| Mycobacterium ulcerans | fatty-acid-CoA ligase | 0.0023 | 0.0249 | 1 |
| Mycobacterium ulcerans | long-chain fatty-acid CoA ligase | 0.0023 | 0.0249 | 1 |
| Toxoplasma gondii | DNA/RNA non-specific endonuclease | 0.0024 | 0.0306 | 0.5 |
| Schistosoma mansoni | ectonucleotide pyrophosphatase/phosphodiesterase | 0.004 | 0.0999 | 0.2563 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.025 | 1 | 1 |
| Schistosoma mansoni | ectonucleotide pyrophosphatase/phosphodiesterase | 0.004 | 0.0999 | 0.2563 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.004 | 0.0999 | 1 |
| Plasmodium falciparum | acyl-CoA synthetase | 0.0017 | 0 | 0.5 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0035 | 0.0759 | 0.6536 |
| Entamoeba histolytica | hypothetical protein | 0.0035 | 0.0759 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.025 | 1 | 1 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0034 | 0.0726 | 0.6061 |
| Brugia malayi | hypothetical protein | 0.0035 | 0.0759 | 0.0523 |
| Mycobacterium tuberculosis | Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) | 0.0023 | 0.0249 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 25 % | Reduction of autotaxin and lysophosphatidyl choline-induced cell migration in human A2058 cells at 30 uM after 4 to 48 hrs by monolayer scratch assay | ChEMBL. | 23816044 |
| IC50 (binding) | = 1 uM | Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 measured every 2 mins by FRET assay | ChEMBL. | 23816044 |
| Inhibition (binding) | = 10.6 % | Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using paranitrophenyl thymidine monophosphate as substrate at 10 uM measured every 2 mins by FRET assay relative to control | ChEMBL. | 23816044 |
| Inhibition (binding) | = 64.7 % | Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 at 10 uM measured every 2 mins by FRET assay relative to control | ChEMBL. | 23816044 |
| Ki (binding) | = 1.6 uM | Competitive inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 by Michaelis-Menten equation analysis | ChEMBL. | 23816044 |
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: CHEMBL2418939
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.