Detailed information for compound 255029
Basic information
Technical information
- Name: Unnamed compound
- MW: 327.335 | Formula: C17H17N3O4
-
H donors: 1
H acceptors: 3
LogP: 1.53
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CCc1oc2c(c1)c(cnc2OC)C(=O)Nc1cc[n+](cc1C)[O-]
- InChi: 1S/C17H17N3O4/c1-4-11-7-12-13(8-18-17(23-3)15(12)24-11)16(21)19-14-5-6-20(22)9-10(14)2/h5-9H,4H2,1-3H3,(H,19,21)
- InChiKey: RRIHDUBWQABECL-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 |
|---|---|---|---|
| Rattus norvegicus | Phosphodiesterase 4 | Starlite/ChEMBL | References |
| Homo sapiens | phosphodiesterase 4D, cAMP-specific | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Onchocerca volvulus | SH3 domain-binding glutamic acid-rich protein homolog | Phosphodiesterase 4 | 536 aa | 527 aa | 52.6 % |
| Toxoplasma gondii | 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein | Phosphodiesterase 4 | 536 aa | 456 aa | 27.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | hydroxymethylglutaryl coenzyme A reductase | 0.1203 | 1 | 1 |
| Brugia malayi | CHE-14 protein | 0.0495 | 0.3541 | 0.3541 |
| Echinococcus granulosus | cAMP specific 3'5' cyclic phosphodiesterase | 0.0223 | 0.1057 | 0.1057 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0151 | 0.0399 | 0.5 |
| Echinococcus granulosus | hydroxymethylglutaryl coenzyme A reductase | 0.1203 | 1 | 1 |
| Trypanosoma brucei | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.1203 | 1 | 1 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.1203 | 1 | 1 |
| Echinococcus multilocularis | sterol regulatory element binding protein | 0.0495 | 0.3541 | 0.3541 |
| Mycobacterium ulcerans | hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase | 0.1203 | 1 | 1 |
| Schistosoma mansoni | niemann-pick C1 (NPC1) | 0.0495 | 0.3541 | 0.3541 |
| Schistosoma mansoni | patched 1 | 0.0495 | 0.3541 | 0.3541 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.0107 | 0 | 0.5 |
| Giardia lamblia | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 0.0565 | 0.4171 | 1 |
| Echinococcus granulosus | cAMP specific 3'5' cyclic phosphodiesterase | 0.0196 | 0.0809 | 0.0809 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0151 | 0.0399 | 0.5 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0565 | 0.4171 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0495 | 0.3541 | 0.3541 |
| Brugia malayi | Probable 3',5'-cyclic phosphodiesterase R153.1, putative | 0.0196 | 0.0809 | 0.0809 |
| Schistosoma mansoni | hydroxymethylglutaryl-CoA reductase (NADPH) | 0.1203 | 1 | 1 |
| Echinococcus multilocularis | cAMP specific 3',5' cyclic phosphodiesterase | 0.0196 | 0.0809 | 0.0809 |
| Echinococcus multilocularis | protein dispatched 1 | 0.0495 | 0.3541 | 0.3541 |
| Echinococcus multilocularis | cAMP specific 3',5' cyclic phosphodiesterase | 0.0223 | 0.1057 | 0.1057 |
| Echinococcus multilocularis | Niemann Pick C1 protein | 0.0495 | 0.3541 | 0.3541 |
| Echinococcus granulosus | Protein patched homolog 1 | 0.0495 | 0.3541 | 0.3541 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0565 | 0.4171 | 1 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0565 | 0.4171 | 1 |
| Echinococcus multilocularis | cAMP specific 3',5' cyclic phosphodiesterase | 0.0223 | 0.1057 | 0.1057 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.1203 | 1 | 1 |
| Echinococcus multilocularis | protein patched | 0.0495 | 0.3541 | 0.3541 |
| Onchocerca volvulus | 0.0107 | 0 | 0.5 | |
| Echinococcus granulosus | sterol regulatory element binding protein | 0.0495 | 0.3541 | 0.3541 |
| Echinococcus granulosus | cAMP specific 3'5' cyclic phosphodiesterase | 0.0223 | 0.1057 | 0.1057 |
| Loa Loa (eye worm) | abnormal chemotaxis protein 14 | 0.0495 | 0.3541 | 0.3541 |
| Toxoplasma gondii | 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein | 0.0223 | 0.1057 | 1 |
| Loa Loa (eye worm) | cyclic AMP specific phosphodiesterase PDE4D5A | 0.0196 | 0.0809 | 0.0809 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.0495 | 0.3541 | 0.3541 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.0107 | 0 | 0.5 |
| Leishmania major | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.1203 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1203 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0223 | 0.1057 | 0.1057 |
| Schistosoma mansoni | camp-specific 35-cyclic phosphodiesterase | 0.0223 | 0.1057 | 0.1057 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.12 uM | Inhibition of human phosphodiesterase 4 from U937 cells | ChEMBL. | 11814830 |
| IC50 (binding) | = 0.12 uM | Inhibition of human phosphodiesterase 4 from U937 cells | ChEMBL. | 11814830 |
| IC50 (binding) | = 0.35 uM | Inhibition of rolipram binding to rat brain | ChEMBL. | 11814830 |
| IC50 (binding) | = 0.35 uM | Inhibition of rolipram binding to rat brain | ChEMBL. | 11814830 |
| Inhibition (binding) | 0 % | Inhibition of human platelet Phosphodiesterase 3 at 1 microM (not tested) | ChEMBL. | 11814830 |
| Ratio (binding) | = 0.33 | Relative inhibition of rolipram binding and PDE4 activity | ChEMBL. | 11814830 |
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
No external resources registered for this compound
Bibliographic References
1 literature reference was collected for this gene.
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