Detailed information for compound 344005

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 723.644 | Formula: C33H44Cl2N6O8
  • H donors: 5 H acceptors: 5 LogP: 3 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(N)c(cc1C(=O)OCCN1CCC(CC1)C(=O)NCCNC(=O)C1CCN(CC1)CCOC(=O)c1cc(Cl)c(cc1O)N)Cl
  • InChi: 1S/C33H44Cl2N6O8/c1-47-29-19-27(37)25(35)17-23(29)33(46)49-15-13-41-10-4-21(5-11-41)31(44)39-7-6-38-30(43)20-2-8-40(9-3-20)12-14-48-32(45)22-16-24(34)26(36)18-28(22)42/h16-21,42H,2-15,36-37H2,1H3,(H,38,43)(H,39,44)
  • InChiKey: GDKUXXLBEJZKNN-UHFFFAOYSA-N  


Substructure search Similarity search

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
Loa Loa (eye worm) hypothetical protein 0.0071 0.082 0.082
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0046 0.0265 0.0265
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0222 0.4246 0.4246
Trypanosoma cruzi 5'-AMP-activated protein kinase subunit beta, putative 0.0102 0.1524 0.0745
Onchocerca volvulus 0.0475 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0104 0.1588 0.1588
Mycobacterium ulcerans hypothetical protein 0.0046 0.0265 0.0265
Echinococcus multilocularis muscleblind protein 0.0146 0.2537 0.2368
Echinococcus multilocularis 5' AMP activated protein kinase catalytic 0.0244 0.4753 0.4634
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0072 0.0842 0.0842
Loa Loa (eye worm) animal heme peroxidase 0.0104 0.1588 0.1588
Onchocerca volvulus 0.0104 0.1588 0.1359
Plasmodium falciparum serine/threonine protein kinase KIN 0.0072 0.0842 0.0842
Toxoplasma gondii hypothetical protein 0.0222 0.4246 0.3893
Onchocerca volvulus Peroxidase homolog 0.0104 0.1588 0.1359
Loa Loa (eye worm) hypothetical protein 0.0222 0.4246 0.4246
Toxoplasma gondii histone kinase SNF1, putative 0.0072 0.0842 0.028
Schistosoma mansoni protein kinase subunit gamma 0.0209 0.3968 0.3831
Loa Loa (eye worm) hypothetical protein 0.0104 0.1588 0.1588
Plasmodium falciparum carbonic anhydrase 0.0222 0.4246 0.4246
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0409 0.8503 0.8469
Brugia malayi Peroxidasin 0.0104 0.1588 0.1397
Brugia malayi Muscleblind-like protein 0.0146 0.2537 0.2368
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0222 0.4246 0.4115
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0046 0.0265 0.0265
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0046 0.0265 0.0265
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0475 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0222 0.4246 0.4115
Schistosoma mansoni serine/threonine protein kinase 0.0072 0.0842 0.0634
Loa Loa (eye worm) hypothetical protein 0.0104 0.1588 0.1588
Echinococcus multilocularis carbonic anhydrase 0.0222 0.4246 0.4115
Echinococcus multilocularis muscleblind protein 1 0.0146 0.2537 0.2368
Loa Loa (eye worm) hypothetical protein 0.0222 0.4246 0.4246
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0046 0.0265 0.0265
Mycobacterium ulcerans acyl-CoA synthetase 0.0046 0.0265 0.0265
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0475 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0046 0.0265 0.0265
Loa Loa (eye worm) hypothetical protein 0.0104 0.1588 0.1588
Loa Loa (eye worm) hypothetical protein 0.0104 0.1588 0.1588
Echinococcus granulosus thymidylate synthase 0.0475 1 1
Echinococcus granulosus serine:threonine kinase SAD 1 0.0072 0.0842 0.0634
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0409 0.8503 0.8365
Brugia malayi hypothetical protein 0.0226 0.4347 0.4218
Loa Loa (eye worm) hypothetical protein 0.0104 0.1588 0.1588
Loa Loa (eye worm) hypothetical protein 0.0104 0.1588 0.1588
Schistosoma mansoni carbonic anhydrase-related 0.0222 0.4246 0.4115
Onchocerca volvulus Chorion peroxidase homolog 0.0104 0.1588 0.1359
Schistosoma mansoni carbonic anhydrase-related 0.0222 0.4246 0.4115
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0475 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0072 0.0842 0.0634
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0222 0.4246 0.4115
Schistosoma mansoni serine/threonine protein kinase 0.0244 0.4753 0.4634
Onchocerca volvulus Alicorn homolog 0.0089 0.1232 0.0993
Loa Loa (eye worm) hypothetical protein 0.0104 0.1588 0.1588
Brugia malayi EST embl|AI107989|AI107989 comes from the 3' UTR, putative 0.0244 0.4753 0.4634
Schistosoma mansoni peroxidasin 0.0104 0.1588 0.1397
Echinococcus multilocularis 5' AMP activated protein kinase subunit gamma 0.019 0.354 0.3393
Trypanosoma brucei carbonic anhydrase-like protein 0.0409 0.8503 0.8365
Loa Loa (eye worm) animal heme peroxidase 0.0104 0.1588 0.1588
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0222 0.4246 0.4115
Loa Loa (eye worm) hypothetical protein 0.0104 0.1588 0.1588
Brugia malayi hypothetical protein 0.0071 0.082 0.0611
Brugia malayi Animal haem peroxidase family protein 0.0104 0.1588 0.1397
Echinococcus granulosus carbonic anhydrase II 0.0409 0.8503 0.8469
Loa Loa (eye worm) hypothetical protein 0.0046 0.0265 0.0265
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0226 0.4347 0.3827
Brugia malayi 5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein 0.0102 0.1524 0.1331
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0409 0.8503 0.8469
Schistosoma mansoni peroxidasin 0.0104 0.1588 0.1397
Schistosoma mansoni serine/threonine protein kinase 0.0072 0.0842 0.0634
Echinococcus granulosus carbonic anhydrase 0.0222 0.4246 0.4115
Leishmania major hypothetical protein, conserved 0.0102 0.1524 0.1293
Loa Loa (eye worm) hypothetical protein 0.0071 0.082 0.082
Echinococcus multilocularis peroxidasin 0.0104 0.1588 0.1397
Echinococcus granulosus peroxidasin 0.0104 0.1588 0.1397
Echinococcus granulosus carbonic anhydrase 0.0222 0.4246 0.4115
Schistosoma mansoni hypothetical protein 0.0222 0.4246 0.4115
Giardia lamblia 5-AMP-activated protein kinase, beta-1 subunit 0.0102 0.1524 0.2182
Echinococcus multilocularis 5' AMP activated protein kinase subunit beta 1 0.0055 0.0455 0.0238
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0475 1 1
Onchocerca volvulus Peroxidasin homolog 0.0104 0.1588 0.1359
Brugia malayi AMP-binding enzyme family protein 0.0046 0.0265 0.0044
Loa Loa (eye worm) hypothetical protein 0.0104 0.1588 0.1588
Entamoeba histolytica serine/threonine protein kinase, putative 0.0072 0.0842 1
Giardia lamblia 5-AMP-activated protein kinase, gamma-1 subunit 0.0209 0.3968 1
Mycobacterium tuberculosis Hypothetical protein 0.0226 0.4347 0.4347
Brugia malayi AMP-binding enzyme family protein 0.0046 0.0265 0.0044
Loa Loa (eye worm) hypothetical protein 0.0104 0.1588 0.1588
Loa Loa (eye worm) hypothetical protein 0.0046 0.0265 0.0265
Loa Loa (eye worm) CAMK/CAMKL/AMPK protein kinase 0.0244 0.4753 0.4753
Trypanosoma brucei 5'-AMP-activated protein kinase subunit beta 0.0102 0.1524 0.0745
Loa Loa (eye worm) thymidylate synthase 0.0475 1 1
Echinococcus granulosus AMPK beta subunit 0.0102 0.1524 0.1331
Loa Loa (eye worm) 5'-AMP-activated protein kinase 0.0102 0.1524 0.1524
Echinococcus multilocularis carbonic anhydrase 0.0222 0.4246 0.4115
Loa Loa (eye worm) hypothetical protein 0.0222 0.4246 0.4246
Brugia malayi Animal haem peroxidase family protein 0.0104 0.1588 0.1397
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0475 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0046 0.0265 0.0265
Leishmania major serine/threonine protein kinase, putative,protein kinase, putative 0.0072 0.0842 0.0593
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0222 0.4246 0.4115
Loa Loa (eye worm) hypothetical protein 0.0146 0.2537 0.2537
Loa Loa (eye worm) hypothetical protein 0.0146 0.2537 0.2537
Echinococcus multilocularis AMPK beta subunit 0.0102 0.1524 0.1331
Brugia malayi hypothetical protein 0.0104 0.1588 0.1397
Trichomonas vaginalis conserved hypothetical protein 0.0226 0.4347 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0409 0.8503 0.8503
Echinococcus granulosus muscleblind protein 0.0146 0.2537 0.2368
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0475 1 1
Echinococcus multilocularis serine:threonine kinase SAD 1 0.0072 0.0842 0.0634
Brugia malayi AMP-binding enzyme family protein 0.0046 0.0265 0.0044
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0409 0.8503 0.8469
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0222 0.0222
Loa Loa (eye worm) hypothetical protein 0.0104 0.1588 0.1588
Loa Loa (eye worm) loechrig isoform VII 0.0209 0.3968 0.3968
Brugia malayi Animal haem peroxidase family protein 0.0104 0.1588 0.1397
Trypanosoma cruzi SNF1-related protein kinase regulatory subunit beta, putative 0.0102 0.1524 0.0745
Loa Loa (eye worm) hypothetical protein 0.0104 0.1588 0.1588
Brugia malayi Animal haem peroxidase family protein 0.0104 0.1588 0.1397
Onchocerca volvulus 0.0104 0.1588 0.1359
Loa Loa (eye worm) hypothetical protein 0.0046 0.0265 0.0265
Leishmania major carbonic anhydrase-like protein 0.0409 0.8503 0.8462
Onchocerca volvulus Dual oxidase homolog 0.0104 0.1588 0.1359
Loa Loa (eye worm) hypothetical protein 0.0104 0.1588 0.1588
Mycobacterium ulcerans thymidylate synthase 0.0475 1 1
Brugia malayi loechrig isoform VII 0.0209 0.3968 0.3831
Brugia malayi Animal haem peroxidase family protein 0.0104 0.1588 0.1397
Loa Loa (eye worm) hypothetical protein 0.0072 0.0842 0.0842
Echinococcus multilocularis carbonic anhydrase II 0.0409 0.8503 0.8469
Schistosoma mansoni protein kinase subunit beta 0.0055 0.0455 0.0238
Loa Loa (eye worm) animal heme peroxidase 0.0104 0.1588 0.1588
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0046 0.0265 0.0265
Echinococcus multilocularis carbonic anhydrase 0.0222 0.4246 0.4115
Echinococcus granulosus 5' AMP activated protein kinase catalytic 0.0244 0.4753 0.4634
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0409 0.8503 0.8365
Mycobacterium ulcerans acyl-CoA synthetase 0.0046 0.0265 0.0265
Schistosoma mansoni carbonic anhydrase 0.0222 0.4246 0.4115
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0475 1 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.1588 0.1588
Schistosoma mansoni serine/threonine protein kinase 0.0072 0.0842 0.0634
Onchocerca volvulus 0.0104 0.1588 0.1359
Echinococcus granulosus 5' AMP activated protein kinase subunit gamma 0.0209 0.3968 0.3831
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0035 0 0.5
Onchocerca volvulus Peroxidase homolog 0.0104 0.1588 0.1359
Echinococcus granulosus carbonic anhydrase 0.0222 0.4246 0.4115
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0475 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0409 0.8503 0.8469
Loa Loa (eye worm) blistered cuticle protein 3 0.0104 0.1588 0.1588
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0409 0.8503 0.8503
Brugia malayi putative serine/threonine kinase SADA gamma 0.0072 0.0842 0.0634
Echinococcus granulosus 5' AMP activated protein kinase subunit beta 1 0.0055 0.0455 0.0238
Echinococcus multilocularis 5' AMP activated protein kinase subunit gamma 0.0209 0.3968 0.3831
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0475 1 1
Brugia malayi Blistered cuticle protein 3 0.0104 0.1588 0.1397
Brugia malayi 5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein 0.0102 0.1524 0.1331
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0222 0.4246 0.4115
Schistosoma mansoni protein kinase subunit beta 0.0102 0.1524 0.1331
Echinococcus multilocularis thymidylate synthase 0.0475 1 1
Onchocerca volvulus Peroxidasin homolog 0.0104 0.1588 0.1359
Leishmania major protein kinase, putative,SNF1-related protein kinases, putative 0.0072 0.0842 0.0593
Loa Loa (eye worm) CAMK/CAMKL/BRSK protein kinase 0.0072 0.0842 0.0842

Activities

Activity type Activity value Assay description Source Reference
cAMP (functional) = 3 % Percent cAMP production in C6 glial cells expressing human 5-hydroxytryptamine 4 receptor ChEMBL. 16190749
Ki (binding) = 37 nM Binding affinity for 5-HT4 receptor using [3H]-GR-113,808 ChEMBL. 16190749

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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