Detailed information for compound 975267

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.548 | Formula: C28H29N3O3
  • H donors: 2 H acceptors: 4 LogP: 5.56 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)ccc(c2)NC(=O)CC
  • InChi: 1S/C28H29N3O3/c1-3-5-10-26-30-24-17-21(29-27(32)4-2)15-16-25(24)31(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)28(33)34/h6-9,11-17H,3-5,10,18H2,1-2H3,(H,29,32)(H,33,34)
  • InChiKey: RARXNRLSBSQQOG-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 Type-1A angiotensin II receptor 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
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Type-1A angiotensin II receptor   359 aa 352 aa 20.5 %
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 386 aa 24.9 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Type-1A angiotensin II receptor   359 aa 351 aa 21.9 %
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 314 aa 25.8 %
Brugia malayi ORL1-like opioid receptor Type-1A angiotensin II receptor   359 aa 314 aa 20.1 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Type-1A angiotensin II receptor   359 aa 407 aa 19.4 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Type-1A angiotensin II receptor   359 aa 406 aa 20.0 %
Echinococcus multilocularis neuropeptide receptor Type-1A angiotensin II receptor   359 aa 316 aa 25.3 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Type-1A angiotensin II receptor   359 aa 311 aa 23.5 %
Loa Loa (eye worm) neuropeptide F receptor Type-1A angiotensin II receptor   359 aa 356 aa 24.2 %
Echinococcus granulosus allatostatin A receptor Type-1A angiotensin II receptor   359 aa 348 aa 25.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Type-1A angiotensin II receptor   359 aa 337 aa 24.0 %
Schistosoma mansoni opsin-like receptor Type-1A angiotensin II receptor   359 aa 299 aa 25.1 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Type-1A angiotensin II receptor   359 aa 303 aa 22.4 %
Loa Loa (eye worm) hypothetical protein Type-1A angiotensin II receptor   359 aa 330 aa 26.7 %
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 312 aa 19.2 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Type-1A angiotensin II receptor   359 aa 334 aa 23.7 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Type-1A angiotensin II receptor   359 aa 336 aa 22.3 %
Echinococcus multilocularis G-protein coupled receptor, putative Type-1A angiotensin II receptor   359 aa 308 aa 22.4 %
Brugia malayi GnHR receptor homolog Type-1A angiotensin II receptor   359 aa 364 aa 20.9 %
Echinococcus granulosus tm gpcr rhodopsin Type-1A angiotensin II receptor   359 aa 303 aa 22.4 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Type-1A angiotensin II receptor   359 aa 346 aa 18.2 %
Loa Loa (eye worm) hypothetical protein Type-1A angiotensin II receptor   359 aa 335 aa 23.3 %
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 303 aa 25.1 %
Echinococcus granulosus neuropeptide receptor Type-1A angiotensin II receptor   359 aa 316 aa 25.0 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Type-1A angiotensin II receptor   359 aa 351 aa 21.9 %
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 395 aa 23.0 %
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 294 aa 23.8 %
Schistosoma japonicum Rhodopsin, putative Type-1A angiotensin II receptor   359 aa 327 aa 24.2 %
Brugia malayi putative neuropeptide receptor NPR1 Type-1A angiotensin II receptor   359 aa 295 aa 27.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Type-1A angiotensin II receptor   359 aa 314 aa 26.1 %
Schistosoma mansoni adenoreceptor Type-1A angiotensin II receptor   359 aa 329 aa 24.0 %
Echinococcus multilocularis allatostatin A receptor Type-1A angiotensin II receptor   359 aa 348 aa 25.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus mitochondrial ATP synthase subunit 9 0.0129 0.4047 0.4047
Schistosoma mansoni intermediate filament proteins 0.0032 0.0335 0.0484
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0195 0.6607 0.6607
Loa Loa (eye worm) hypothetical protein 0.0041 0.0663 0.0663
Schistosoma mansoni lipoxygenase 0.0099 0.2894 0.419
Schistosoma mansoni hypothetical protein 0.0058 0.1316 0.1904
Echinococcus granulosus lysine specific demethylase 5A 0.007 0.1804 0.1804
Schistosoma mansoni jumonji/arid domain-containing protein 0.007 0.1804 0.2611
Trichomonas vaginalis maltase-glucoamylase, putative 0.0043 0.0758 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.139 0.139
Plasmodium vivax ATP synthase lipid-binding protein, mitochondrial precursor, putative 0.0129 0.4047 1
Schistosoma mansoni hypothetical protein 0.0062 0.1476 0.2137
Echinococcus multilocularis neutral alpha glucosidase AB 0.0043 0.0758 0.0758
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.0758 0.5
Echinococcus granulosus lamin 0.0032 0.0335 0.0335
Brugia malayi jmjC domain containing protein 0.007 0.1804 0.1804
Leishmania major ATPase subunit 9, putative 0.0129 0.4047 0.933
Trypanosoma cruzi ATPase subunit 9, putative 0.0129 0.4047 1
Onchocerca volvulus 0.0032 0.0335 0.0973
Loa Loa (eye worm) hypothetical protein 0.0032 0.0312 0.0312
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0043 0.0758 0.5
Mycobacterium tuberculosis Probable ATP synthase C chain AtpE (lipid-binding protein) (dicyclohexylcarbodiimide-binding protein) 0.0129 0.4047 1
Trypanosoma cruzi ATPase subunit 9, putative 0.0129 0.4047 1
Schistosoma mansoni hypothetical protein 0.0203 0.6908 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0195 0.6607 0.6607
Schistosoma mansoni alpha glucosidase 0.0043 0.0758 0.1098
Brugia malayi ATP synthase lipid-binding protein, mitochondrial precursor 0.0129 0.4047 0.4047
Schistosoma mansoni lamin 0.0032 0.0335 0.0484
Onchocerca volvulus 0.0113 0.3438 1
Plasmodium falciparum ATP synthase subunit C, putative 0.0129 0.4047 1
Echinococcus multilocularis musashi 0.0032 0.0335 0.0335
Echinococcus multilocularis lamin 0.0032 0.0335 0.0335
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0043 0.0758 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0283 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.007 0.1804 0.1804
Mycobacterium leprae PROBABLE ATP SYNTHASE C CHAIN ATPE (LIPID-BINDING PROTEIN) (DICYCLOHEXYLCARBODIIMIDE-BINDING PROTEIN) 0.0129 0.4047 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1892 0.1892
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0141 0.4532 0.4532
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.0335 0.0335
Trypanosoma cruzi ATPase subunit 9, putative 0.0129 0.4047 1
Schistosoma mansoni ATP synthase lipid-binding protein-like protein 0.0129 0.4047 0.5858
Loa Loa (eye worm) intermediate filament protein 0.0032 0.0335 0.0335
Echinococcus granulosus lamin dm0 0.0032 0.0335 0.0335
Schistosoma mansoni lipoxygenase 0.0141 0.4532 0.656
Brugia malayi Glycosyl hydrolases family 31 protein 0.0043 0.0758 0.0758
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.0758 0.5
Schistosoma mansoni jumonji domain containing protein 0.007 0.1804 0.2611
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0663 0.0663
Onchocerca volvulus 0.0032 0.0335 0.0973
Schistosoma mansoni jumonji/arid domain-containing protein 0.007 0.1804 0.2611
Mycobacterium ulcerans F0F1 ATP synthase subunit C 0.0129 0.4047 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0335 0.0335
Echinococcus granulosus intermediate filament protein 0.0032 0.0335 0.0335
Loa Loa (eye worm) transcription factor SMAD2 0.0143 0.4598 0.4598
Brugia malayi MH2 domain containing protein 0.0143 0.4598 0.4598
Leishmania major ATPase subunit 9, putative 0.0129 0.4047 0.933
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0043 0.0758 0.0758
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.0758 0.5
Schistosoma mansoni ATP synthase lipid-binding protein-like protein 0.0129 0.4047 0.5858
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1892 0.3216
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0135 0.4283 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0195 0.6607 0.6607
Trypanosoma brucei Mitochondrial ATP synthase subunit c-1 0.0129 0.4047 1
Echinococcus granulosus geminin 0.0203 0.6908 0.6908
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1316 0.1316
Echinococcus multilocularis sodium channel protein 0.0135 0.4283 0.4283
Echinococcus multilocularis lamin dm0 0.0032 0.0335 0.0335
Loa Loa (eye worm) jmjC domain-containing protein 0.007 0.1804 0.1804
Echinococcus multilocularis survival motor neuron protein 1 0.0283 1 1
Schistosoma mansoni alpha-glucosidase 0.0168 0.556 0.8049
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1892 0.3447
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1892 0.1892
Trichomonas vaginalis sucrase-isomaltase, putative 0.0043 0.0758 0.5
Schistosoma mansoni survival motor neuron protein 0.0058 0.1316 0.1904
Echinococcus multilocularis geminin 0.0203 0.6908 0.6908
Trypanosoma brucei hypothetical protein 0.0112 0.3418 0.8088
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.0758 0.5
Schistosoma mansoni lamin 0.0032 0.0335 0.0484
Trypanosoma cruzi ATPase subunit 9, putative 0.0129 0.4047 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0043 0.0758 0.5
Echinococcus granulosus sodium channel protein 0.0135 0.4283 0.4283
Loa Loa (eye worm) MH2 domain-containing protein 0.0143 0.4598 0.4598
Schistosoma mansoni alpha-glucosidase 0.0168 0.556 0.8049
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1892 0.2738
Brugia malayi intermediate filament protein 0.0032 0.0335 0.0335
Schistosoma mansoni hypothetical protein 0.0041 0.0663 0.0959
Loa Loa (eye worm) hypothetical protein 0.006 0.139 0.139
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.007 0.1804 0.1804
Trypanosoma cruzi ATPase subunit 9, putative 0.0129 0.4047 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0195 0.6607 0.6607
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Onchocerca volvulus 0.0058 0.1316 0.3827
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.139 0.139
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.139 0.139
Brugia malayi Intermediate filament tail domain containing protein 0.0032 0.0335 0.0335
Trypanosoma brucei Mitochondrial ATP synthase subunit c-2 0.0129 0.4047 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0195 0.6607 0.6607
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit C 0.0129 0.4047 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0141 0.4532 0.4532
Toxoplasma gondii ATP synthase F0 subunit 9, putative 0.0129 0.4047 1
Schistosoma mansoni hypothetical protein 0.0203 0.6908 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0135 0.4283 0.4283
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.0758 0.5
Leishmania major ATPase subunit 9, putative 0.0129 0.4047 0.933
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0043 0.0758 0.5
Brugia malayi jmjC domain containing protein 0.007 0.1804 0.1804
Echinococcus granulosus neutral alpha glucosidase AB 0.0043 0.0758 0.0758
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1892 0.2738
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.007 0.1804 0.1804
Trypanosoma brucei Mitochondrial ATP synthase subunit c-3 0.0129 0.4047 1
Echinococcus multilocularis mitochondrial ATP synthase subunit 9 0.0129 0.4047 0.4047

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 7.7 Antagonist activity at AT1 receptor in rat aorta ChEMBL. 18158200
pA10 (functional) = 4.7 Antagonist activity at AT1 receptor in rat aorta ChEMBL. 18158200

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

No literature references available for this target.

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