Detailed information for compound 116901

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 607.702 | Formula: C34H37N7O4
  • H donors: 2 H acceptors: 7 LogP: 6.06 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C(=O)O)CN(C(=O)OCC(C)C)Cc1ccccc1
  • InChi: 1S/C34H37N7O4/c1-4-10-30-35-29(21-40(34(44)45-22-23(2)3)19-24-11-6-5-7-12-24)31(33(42)43)41(30)20-25-15-17-26(18-16-25)27-13-8-9-14-28(27)32-36-38-39-37-32/h5-9,11-18,23H,4,10,19-22H2,1-3H3,(H,42,43)(H,36,37,38,39)
  • InChiKey: DZSSNZFJDSULEV-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
Homo sapiens angiotensin II receptor, type 1 Starlite/ChEMBL No references
Homo sapiens angiotensin II receptor, type 2 Starlite/ChEMBL No 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
Echinococcus granulosus pyroglutamylated rfamide peptide receptor angiotensin II receptor, type 1 359 aa 403 aa 19.1 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor angiotensin II receptor, type 2 363 aa 398 aa 18.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.007 0.0102 0.015
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0257 0.1027 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0257 0.1027 0.3426
Brugia malayi isocitrate dehydrogenase 0.0257 0.1027 0.1027
Echinococcus granulosus GPCR family 2 0.0655 0.2997 1
Brugia malayi N-terminal motif family protein 0.055 0.2476 0.2476
Brugia malayi MH2 domain containing protein 0.1625 0.7795 0.7795
Loa Loa (eye worm) nuclear factor I 0.0061 0.0058 0.0058
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0111 0.0303 0.1011
Schistosoma mansoni tar DNA-binding protein 0.0603 0.2736 0.4049
Brugia malayi RNA recognition motif domain containing protein 0.0603 0.2736 0.2736
Loa Loa (eye worm) transcription factor SMAD2 0.1625 0.7795 0.7795
Loa Loa (eye worm) hypothetical protein 0.055 0.2476 0.2476
Plasmodium falciparum ataxin-2 like protein, putative 0.0156 0.0527 0.4151
Brugia malayi Calcitonin receptor-like protein seb-1 0.2071 1 1
Echinococcus multilocularis GPCR, family 2 0.0655 0.2997 1
Schistosoma mansoni smad1 5 8 and 0.0111 0.0303 0.0448
Schistosoma mansoni tar DNA-binding protein 0.0603 0.2736 0.4049
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0257 0.1027 0.3426
Brugia malayi RNA binding protein 0.0603 0.2736 0.2736
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0084 0.0173 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0055 0.0029 0.0097
Brugia malayi hypothetical protein 0.0101 0.0254 0.0254
Brugia malayi MH1 domain containing protein 0.0111 0.0303 0.0303
Schistosoma mansoni peptidase Clp (S14 family) 0.0084 0.0173 0.0256
Loa Loa (eye worm) hypothetical protein 0.1416 0.6758 0.6758
Schistosoma mansoni tar DNA-binding protein 0.0603 0.2736 0.4049
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0084 0.0173 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0257 0.1027 0.3426
Plasmodium falciparum ataxin-2 like protein, putative 0.0156 0.0527 0.4151
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0111 0.0303 0.0448
Brugia malayi hypothetical protein 0.0156 0.0527 0.0527
Echinococcus multilocularis smad 0.0111 0.0303 0.1011
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0084 0.0173 0.5
Loa Loa (eye worm) TAR-binding protein 0.0603 0.2736 0.2736
Loa Loa (eye worm) hypothetical protein 0.0061 0.0058 0.0058
Echinococcus granulosus Smad4 0.0111 0.0303 0.1011
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0655 0.2997 0.2997
Brugia malayi Smad1 0.0111 0.0303 0.0303
Brugia malayi MH1 domain containing protein 0.0061 0.0058 0.0058
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0257 0.1027 1
Echinococcus multilocularis tar DNA binding protein 0.0603 0.2736 0.9131
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0655 0.2997 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0111 0.0303 0.1011
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0603 0.2736 0.2736
Brugia malayi MH1 domain containing protein 0.0061 0.0058 0.0058
Brugia malayi MH1 domain containing protein 0.0111 0.0303 0.0303
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.007 0.0102 0.0339
Schistosoma mansoni hypothetical protein 0.0655 0.2997 0.4434
Schistosoma mansoni smad1 5 8 and 0.0111 0.0303 0.0448
Echinococcus multilocularis peptidase Clp (S14 family) 0.0055 0.0029 0.0097
Schistosoma mansoni hypothetical protein 0.0655 0.2997 0.4434
Brugia malayi MH2 domain containing protein 0.0111 0.0303 0.0303
Schistosoma mansoni tar DNA-binding protein 0.0603 0.2736 0.4049
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0084 0.0173 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0257 0.1027 1
Schistosoma mansoni hypothetical protein 0.0655 0.2997 0.4434
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0257 0.1027 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0084 0.0173 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0111 0.0303 0.0303
Brugia malayi Probable ClpP-like protease 0.0084 0.0173 0.0173
Brugia malayi latrophilin 2 splice variant baaae 0.1416 0.6758 0.6758
Loa Loa (eye worm) Smad1 0.0111 0.0303 0.0303
Loa Loa (eye worm) isocitrate dehydrogenase 0.0257 0.1027 0.1027
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0257 0.1027 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.0527 0.0527
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0655 0.2997 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0655 0.2997 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.2071 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0655 0.2997 1
Schistosoma mansoni tar DNA-binding protein 0.0603 0.2736 0.4049
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0084 0.0173 0.5
Schistosoma mansoni Smad4 0.0111 0.0303 0.0448
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0257 0.1027 0.3426
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0257 0.1027 1
Schistosoma mansoni hypothetical protein 0.1416 0.6758 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0084 0.0173 0.0578
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0257 0.1027 0.3426
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0257 0.1027 1
Loa Loa (eye worm) hypothetical protein 0.0655 0.2997 0.2997
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0257 0.1027 0.1519
Echinococcus multilocularis mothers against decapentaplegic 5 0.0111 0.0303 0.1011
Brugia malayi TAR-binding protein 0.0603 0.2736 0.2736
Brugia malayi Latrophilin receptor protein 2 0.0655 0.2997 0.2997
Loa Loa (eye worm) RNA binding protein 0.0603 0.2736 0.2736
Echinococcus granulosus tar DNA binding protein 0.0603 0.2736 0.9131
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0257 0.1027 1
Toxoplasma gondii LsmAD domain-containing protein 0.0156 0.0527 0.4151
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0084 0.0173 0.0578
Loa Loa (eye worm) latrophilin receptor protein 2 0.0655 0.2997 0.2997
Toxoplasma gondii isocitrate dehydrogenase 0.0257 0.1027 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.055 0.2476 1
Schistosoma mansoni smad 0.0111 0.0303 0.0448
Echinococcus granulosus smad 0.0111 0.0303 0.1011
Loa Loa (eye worm) hypothetical protein 0.0084 0.0173 0.0173
Plasmodium vivax ataxin-2 like protein, putative 0.0156 0.0527 0.4151
Loa Loa (eye worm) MH2 domain-containing protein 0.1625 0.7795 0.7795
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0257 0.1027 0.3426
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0084 0.0173 0.5
Loa Loa (eye worm) hypothetical protein 0.2071 1 1
Brugia malayi Isocitrate dehydrogenase 0.0257 0.1027 0.1027
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.007 0.0102 0.0339
Schistosoma mansoni smad1 5 8 and 0.0111 0.0303 0.0448
Loa Loa (eye worm) MH2 domain-containing protein 0.0111 0.0303 0.0303
Echinococcus granulosus mothers against decapentaplegic 5 0.0111 0.0303 0.1011
Echinococcus multilocularis Smad4 0.0111 0.0303 0.1011
Schistosoma mansoni hypothetical protein 0.0655 0.2997 0.4434
Brugia malayi MH2 domain containing protein 0.0111 0.0303 0.0303
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0257 0.1027 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 nM In vitro binding affinity of compound against Angiotensin II receptor, type 1 ChEMBL. No reference
IC50 (binding) = 20 nM In vitro binding affinity of compound against Angiotensin II receptor, type 1 ChEMBL. No reference
IC50 (binding) = 800 nM In vitro binding affinity of compound against angiotensin II AT-2 receptor ChEMBL. No reference
IC50 (binding) = 800 nM In vitro binding affinity of compound against angiotensin II AT-2 receptor ChEMBL. No reference

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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