Detailed information for compound 164740

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 523.586 | Formula: C29H29N7O3
  • H donors: 1 H acceptors: 6 LogP: 4.07 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c1cc(cc([n+]1[O-])C)C(=O)OC
  • InChi: 1S/C29H29N7O3/c1-4-5-10-27-30-25(26-16-22(29(37)39-3)15-19(2)36(26)38)18-35(27)17-20-11-13-21(14-12-20)23-8-6-7-9-24(23)28-31-33-34-32-28/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,31,32,33,34)
  • InChiKey: ZWKPCVXCJFSRIA-UHFFFAOYSA-N  


Substructure search Similarity search

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 Angiotensin II receptor (AT-1) type-1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II receptor (AT-1) type-1   359 aa 295 aa 27.1 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II receptor (AT-1) type-1   359 aa 344 aa 23.5 %
Echinococcus granulosus allatostatin A receptor Angiotensin II receptor (AT-1) type-1   359 aa 342 aa 27.2 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II receptor (AT-1) type-1   359 aa 300 aa 21.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II receptor (AT-1) type-1   359 aa 307 aa 24.1 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 350 aa 24.0 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 317 aa 24.9 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II receptor (AT-1) type-1   359 aa 307 aa 22.1 %
Echinococcus granulosus neuropeptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 317 aa 24.6 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II receptor (AT-1) type-1   359 aa 342 aa 26.6 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 365 aa 20.0 %
Brugia malayi GnHR receptor homolog Angiotensin II receptor (AT-1) type-1   359 aa 357 aa 20.4 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 314 aa 25.2 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II receptor (AT-1) type-1   359 aa 354 aa 20.6 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 323 aa 25.7 %
Brugia malayi ORL1-like opioid receptor Angiotensin II receptor (AT-1) type-1   359 aa 314 aa 20.4 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 292 aa 24.7 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II receptor (AT-1) type-1   359 aa 363 aa 23.7 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 305 aa 24.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Angiotensin II receptor (AT-1) type-1   359 aa 363 aa 23.4 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor (AT-1) type-1   359 aa 329 aa 24.0 %
Schistosoma mansoni opsin-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 299 aa 25.8 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II receptor (AT-1) type-1   359 aa 300 aa 21.0 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 366 aa 19.7 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 355 aa 23.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II receptor (AT-1) type-1   359 aa 325 aa 20.9 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 386 aa 24.4 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 346 aa 18.2 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor (AT-1) type-1   359 aa 308 aa 27.6 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 309 aa 18.8 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Angiotensin II receptor (AT-1) type-1   359 aa 350 aa 23.1 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II receptor (AT-1) type-1   359 aa 343 aa 23.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0052 0.1763 0.1763
Leishmania major DNA polymerase eta, putative 0.0028 0.0559 0.3171
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0108 0.4624 1
Brugia malayi latrophilin 2 splice variant baaae 0.0031 0.0679 0.0783
Loa Loa (eye worm) hypothetical protein 0.0046 0.1492 0.1719
Schistosoma mansoni hypothetical protein 0.0037 0.0985 0.1427
Schistosoma mansoni hypothetical protein 0.0037 0.0985 0.1427
Trypanosoma cruzi PAB1-binding protein , putative 0.0023 0.0272 0.154
Echinococcus granulosus geminin 0.0152 0.6901 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0168 0.771 0.771
Echinococcus multilocularis protein patched 0.0038 0.1055 0.1529
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0045 0.1404 0.1618
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0097 0.407 0.8044
Loa Loa (eye worm) hypothetical protein 0.004 0.1171 0.1349
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0168 0.771 0.771
Echinococcus multilocularis protein dispatched 1 0.0043 0.1329 0.1926
Echinococcus granulosus expressed conserved protein 0.0083 0.3364 0.4874
Brugia malayi Thioredoxin reductase 0.0042 0.1286 0.1482
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0027 0.0485 0.0703
Plasmodium vivax thioredoxin reductase, putative 0.0042 0.1286 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0028 0.0559 0.2834
Trypanosoma cruzi DNA polymerase eta, putative 0.0028 0.0559 0.3171
Trypanosoma brucei trypanothione reductase 0.0042 0.1286 0.7295
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0088 0.3638 0.4719
Plasmodium falciparum glutathione reductase 0.0042 0.1286 1
Brugia malayi Pre-SET motif family protein 0.0027 0.0485 0.0559
Schistosoma mansoni hypothetical protein 0.0152 0.6901 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0088 0.3638 0.4192
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0038 0.1055 0.1215
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0108 0.4624 0.9138
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0097 0.407 0.8044
Brugia malayi ImpB/MucB/SamB family protein 0.004 0.1171 0.1349
Schistosoma mansoni hypothetical protein 0.0031 0.0679 0.0984
Trypanosoma brucei PAB1-binding protein , putative 0.0023 0.0272 0.154
Schistosoma mansoni hypothetical protein 0.0037 0.0985 0.1427
Brugia malayi CHE-14 protein 0.0038 0.1055 0.1215
Onchocerca volvulus 0.0168 0.771 0.7593
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0168 0.771 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0042 0.1286 0.1864
Loa Loa (eye worm) hypothetical protein 0.0088 0.3638 0.4192
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0042 0.1286 0.2542
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0108 0.4624 0.9138
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0116 0.506 1
Trypanosoma cruzi hypothetical protein, conserved 0.0052 0.1763 1
Mycobacterium tuberculosis Probable reductase 0.0097 0.407 0.8044
Echinococcus granulosus dna polymerase eta 0.004 0.1171 0.1697
Plasmodium falciparum thioredoxin reductase 0.0042 0.1286 1
Trypanosoma cruzi trypanothione reductase, putative 0.0042 0.1286 0.7295
Loa Loa (eye worm) hypothetical protein 0.0031 0.0679 0.0783
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0168 0.771 0.771
Onchocerca volvulus 0.0136 0.6058 0.5857
Toxoplasma gondii thioredoxin reductase 0.0042 0.1286 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0097 0.407 0.8044
Brugia malayi Pre-SET motif family protein 0.0187 0.8678 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0042 0.1286 0.1864
Loa Loa (eye worm) thioredoxin reductase 0.0042 0.1286 0.1482
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0045 0.1404 0.1618
Loa Loa (eye worm) hypothetical protein 0.0023 0.0272 0.0313
Schistosoma mansoni hypothetical protein 0.0152 0.6901 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0027 0.0485 0.0703
Plasmodium vivax SET domain protein, putative 0.0027 0.0485 0.2104
Echinococcus multilocularis geminin 0.0152 0.6901 1
Leishmania major trypanothione reductase 0.0042 0.1286 0.7295
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0027 0.0485 0.0703
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0026 0.0435 0.063
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0027 0.0485 0.0703
Loa Loa (eye worm) hypothetical protein 0.0136 0.6058 0.6981
Leishmania major hypothetical protein, conserved 0.0052 0.1763 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0168 0.771 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0126 0.558 0.8085
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0027 0.0485 0.2104
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0168 0.771 0.771
Leishmania major hypothetical protein, conserved 0.0023 0.0272 0.154
Echinococcus granulosus Niemann Pick C1 protein 0.0088 0.3638 0.5272
Echinococcus granulosus histone lysine methyltransferase setb 0.0027 0.0485 0.0703
Echinococcus granulosus Protein patched homolog 1 0.0038 0.1055 0.1529
Echinococcus multilocularis Niemann Pick C1 protein 0.0088 0.3638 0.5272
Loa Loa (eye worm) hypothetical protein 0.0027 0.0485 0.0559
Mycobacterium tuberculosis Probable oxidoreductase 0.0108 0.4624 0.9138
Loa Loa (eye worm) hypothetical protein 0.0038 0.1055 0.1215
Plasmodium vivax glutathione reductase, putative 0.0042 0.1286 1
Brugia malayi glutathione reductase 0.0042 0.1286 0.1482
Trypanosoma cruzi DNA polymerase eta, putative 0.004 0.1171 0.664
Trypanosoma cruzi hypothetical protein, conserved 0.0052 0.1763 1
Trypanosoma brucei DNA polymerase eta, putative 0.004 0.1171 0.664
Trichomonas vaginalis set domain proteins, putative 0.0212 1 1
Schistosoma mansoni DNA polymerase eta 0.004 0.1171 0.1697
Mycobacterium tuberculosis Probable dehydrogenase 0.0097 0.407 0.8044
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0168 0.771 0.771
Brugia malayi Calcitonin receptor-like protein seb-1 0.0045 0.1404 0.1618
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0168 0.771 0.771
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0052 0.1763 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0052 0.1763 0.1763
Schistosoma mansoni patched 1 0.0038 0.1055 0.1529
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0187 0.8678 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0168 0.771 0.8884
Brugia malayi hypothetical protein 0.0136 0.6058 0.6981
Schistosoma mansoni niemann-pick C1 (NPC1) 0.009 0.3708 0.5373
Echinococcus multilocularis dna polymerase eta 0.004 0.1171 0.1697
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0168 0.771 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0027 0.0485 0.0703
Leishmania major DNA polymerase eta, putative 0.004 0.1171 0.664
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0097 0.407 0.8044
Schistosoma mansoni hypothetical protein 0.0037 0.0985 0.1427
Trypanosoma cruzi PAB1-binding protein , putative 0.0023 0.0272 0.154
Echinococcus multilocularis sterol regulatory element binding protein 0.0038 0.1055 0.1529
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0168 0.771 0.8884
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0027 0.0485 0.0703
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.1055 0.1055
Echinococcus multilocularis expressed conserved protein 0.0083 0.3364 0.4874
Echinococcus granulosus Niemann Pick C1 protein 0.0126 0.558 0.8085
Echinococcus granulosus sterol regulatory element binding protein 0.0038 0.1055 0.1529
Loa Loa (eye worm) glutathione reductase 0.0042 0.1286 0.1482
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0168 0.771 1
Brugia malayi hypothetical protein 0.0023 0.0272 0.0313
Loa Loa (eye worm) hypothetical protein 0.0045 0.1404 0.1618

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 180 nM Inhibition of [3H]-angiotensin II binding to rat adrenal cortex membrane containing angiotensin II receptor, type 1 ChEMBL. 7636853
Ki (binding) = 180 nM Inhibition of [3H]-angiotensin II binding to rat adrenal cortex membrane containing angiotensin II receptor, type 1 ChEMBL. 7636853

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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