Detailed information for compound 106727

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.486 | Formula: C24H23N7O
  • H donors: 1 H acceptors: 5 LogP: 4.64 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nc2c(n1Cc1ccc(cc1)Oc1ccccc1c1nn[nH]n1)nc(cc2C)C
  • InChi: 1S/C24H23N7O/c1-4-21-26-22-15(2)13-16(3)25-24(22)31(21)14-17-9-11-18(12-10-17)32-20-8-6-5-7-19(20)23-27-29-30-28-23/h5-13H,4,14H2,1-3H3,(H,27,28,29,30)
  • InChiKey: HKVMOTGUUWIFJB-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
Oryctolagus cuniculus Angiotensin II type 1a (AT-1a) receptor 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
Schistosoma japonicum Rhodopsin, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 355 aa 23.9 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 399 aa 25.3 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 364 aa 23.1 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 317 aa 24.6 %
Echinococcus granulosus allatostatin A receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 348 aa 26.4 %
Schistosoma mansoni opsin-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 299 aa 25.1 %
Brugia malayi ORL1-like opioid receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 333 aa 21.3 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 296 aa 23.0 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II type 1a (AT-1a) receptor   359 aa 342 aa 22.2 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 348 aa 26.4 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 313 aa 25.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 325 aa 20.9 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 303 aa 25.4 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 308 aa 27.3 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 346 aa 18.2 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II type 1a (AT-1a) receptor   359 aa 295 aa 27.1 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 404 aa 19.1 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 307 aa 22.5 %
Brugia malayi GnHR receptor homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 364 aa 20.3 %
Schistosoma mansoni adenoreceptor Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 23.7 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 21.9 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 25.8 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 22.8 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 404 aa 19.6 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 335 aa 23.0 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 328 aa 20.7 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 356 aa 22.2 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 314 aa 25.5 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 341 aa 23.2 %
Echinococcus granulosus neuropeptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 317 aa 24.3 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 21.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei hypothetical protein, conserved 0.0564 0 0.5
Echinococcus multilocularis tumor protein p63 0.1369 0.7882 0.7882
Echinococcus multilocularis SWI:SNF matrix associated 0.1585 1 1
Leishmania major hypothetical protein, conserved 0.0564 0 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.1585 1 1
Leishmania major hypothetical protein, conserved 0.0564 0 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.1585 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0564 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0564 0 0.5
Leishmania major hypothetical protein, conserved 0.0564 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0564 0 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.1585 1 1
Leishmania major hypothetical protein, conserved 0.0564 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0564 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0564 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0564 0 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.1585 1 1
Schistosoma mansoni brg-1 associated factor 0.1585 1 1
Loa Loa (eye worm) brahma associated protein 0.1585 1 1
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0564 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.1585 1 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.1585 1 1
Schistosoma mansoni hypothetical protein 0.1585 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.1585 1 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.1585 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0564 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.1585 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0564 0 0.5
Schistosoma mansoni hypothetical protein 0.1585 1 1
Echinococcus granulosus tumor protein p63 0.1369 0.7882 0.7882
Brugia malayi SWIB/MDM2 domain containing protein 0.1585 1 1
Leishmania major hypothetical protein, conserved 0.0564 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0564 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0564 0 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.1585 1 0.5
Onchocerca volvulus 0.1585 1 1
Chlamydia trachomatis DNA topoisomerase I 0.1585 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1585 1 0.5
Chlamydia trachomatis SWIB complex protein 0.1585 1 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0564 0 0.5
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0564 0 0.5
Brugia malayi brahma associated protein 60 kDa 0.1585 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1585 1 1
Schistosoma mansoni hypothetical protein 0.1585 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1585 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 160 nM Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane ChEMBL. No reference
IC50 (binding) = 160 nM Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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