Detailed information for compound 108263

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 483.399 | Formula: C21H31BrN4O4
  • H donors: 2 H acceptors: 3 LogP: 2.49 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CN1Cc2cc(OCCCC(=O)N(C3CCCCC3)C)ccc2N=C1N.Br
  • InChi: 1S/C21H30N4O4.BrH/c1-24(16-6-3-2-4-7-16)19(26)8-5-11-29-17-9-10-18-15(12-17)13-25(14-20(27)28)21(22)23-18;/h9-10,12,16H,2-8,11,13-14H2,1H3,(H2,22,23)(H,27,28);1H
  • InChiKey: KVGATYZPLZGLGX-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 phosphodiesterase 4C, cAMP-specific References
Homo sapiens phosphodiesterase 4B, cAMP-specific References
Homo sapiens phosphodiesterase 4D, cAMP-specific Starlite/ChEMBL References
Homo sapiens phosphodiesterase 4A, cAMP-specific References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR002073,3'5'-cyclic nucleotide phosphodiesterase,domain-containing Get druggable targets OG5_128242 All targets in OG5_128242
Neospora caninum cAMP-specific phosphodiesterase, putative Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Cryptosporidium parvum membrane associated HD superfamily cyclic nucleotide phosphodiesterase domain containing protein Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4C, putative Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128242 All targets in OG5_128242
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase, isoform F, putative Get druggable targets OG5_128242 All targets in OG5_128242
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_128242 All targets in OG5_128242

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 Dihydrofolate reductase 0.7187 1 1
Echinococcus multilocularis thymidylate synthase 0.0767 0.097 0.0957
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0447 0.0519 0.0932
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3709 0.5107 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0447 0.0519 0.0505
Echinococcus multilocularis pyruvate kinase 0.0111 0.0047 0.0033
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0767 0.097 0.0927
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0447 0.0519 0.0474
Loa Loa (eye worm) hypothetical protein 0.0111 0.0047 0.0047
Loa Loa (eye worm) pyruvate kinase 0.0111 0.0047 0.0047
Chlamydia trachomatis dihydrofolate reductase 0.7187 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3709 0.5107 1
Echinococcus granulosus dihydrofolate reductase 0.7187 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0392 0.0442 0.0397
Loa Loa (eye worm) dihydrofolate reductase 0.7187 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3709 0.5107 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.3709 0.5107 1
Echinococcus multilocularis dihydrofolate reductase 0.7187 1 1
Entamoeba histolytica pyruvate kinase, putative 0.0078 0 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0447 0.0519 0.0474
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0447 0.0519 1
Loa Loa (eye worm) thymidylate synthase 0.0767 0.097 0.097
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0447 0.0519 0.0505
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0767 0.097 0.0927
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0767 0.097 0.0927
Loa Loa (eye worm) pyruvate kinase 0.0111 0.0047 0.0047
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0392 0.0442 0.0442
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3709 0.5107 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0392 0.0442 0.0429
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.7187 1 1
Onchocerca volvulus 0.0767 0.097 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0365 0.0404 0.0706
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0447 0.0519 0.0474
Loa Loa (eye worm) hypothetical protein 0.0447 0.0519 0.0519
Loa Loa (eye worm) pyruvate kinase 0.0111 0.0047 0.0047
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3709 0.5107 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0392 0.0442 0.0397
Echinococcus granulosus thymidylate synthase 0.0767 0.097 0.0927
Trichomonas vaginalis conserved hypothetical protein 0.0365 0.0404 1
Brugia malayi thymidylate synthase 0.0767 0.097 0.0927
Echinococcus multilocularis pyruvate kinase 0.0111 0.0047 0.0033
Mycobacterium ulcerans thymidylate synthase 0.0767 0.097 0.0927
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.7187 1 1
Schistosoma mansoni dihydrofolate reductase 0.7187 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0365 0.0404 0.0359
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.7187 1 1
Brugia malayi hypothetical protein 0.0365 0.0404 0.0359

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 60 nM In vitro inhibitory activity against platelet phosphodiesterase (PDE) ChEMBL. 2846840
IC50 (binding) = 60 nM In vitro inhibitory activity against platelet phosphodiesterase (PDE) ChEMBL. 2846840
Max CF response (functional) 0 % In vivo inotropic activity in canine model by intravenous administration (Inactive) ChEMBL. 2846840
Max CF response (functional) 0 % In vivo inotropic activity in canine model by intraduodenal administration (Inactive) ChEMBL. 2846840
T1/2 (ADMET) = 20 day Half life after consumption of the drug ChEMBL. 2846840

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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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