Detailed information for compound 77823

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 589.687 | Formula: C34H35N7O3
  • H donors: 1 H acceptors: 5 LogP: 4.54 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCc1nc2ccc(cc2c(=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)[C@@H]1N(C)O[C@@H]2[C@H]1C(=O)CCC2
  • InChi: 1S/C34H35N7O3/c1-3-4-12-30-35-27-18-17-23(32-31-28(42)10-7-11-29(31)44-40(32)2)19-26(27)34(43)41(30)20-21-13-15-22(16-14-21)24-8-5-6-9-25(24)33-36-38-39-37-33/h5-6,8-9,13-19,29,31-32H,3-4,7,10-12,20H2,1-2H3,(H,36,37,38,39)/t29-,31+,32-/m0/s1
  • InChiKey: MGIFUZCKKBKLEZ-GQUWGDPSSA-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
Bos taurus 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 ko:K04135 adrenergic receptor, alpha 1a, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 346 aa 24.9 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 362 aa 24.3 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 399 aa 25.1 %
Schistosoma japonicum Rhodopsin, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 355 aa 23.9 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II type 1a (AT-1a) receptor   359 aa 315 aa 21.0 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 22.2 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 339 aa 21.2 %
Schistosoma mansoni opsin-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 299 aa 25.8 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 350 aa 23.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 22.8 %
Echinococcus granulosus allatostatin A receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 350 aa 26.6 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 308 aa 22.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 324 aa 24.1 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 317 aa 20.5 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 303 aa 25.4 %
Schistosoma mansoni adenoreceptor Angiotensin II type 1a (AT-1a) receptor   359 aa 338 aa 23.4 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 319 aa 24.5 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 403 aa 18.9 %
Brugia malayi ORL1-like opioid receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 314 aa 20.4 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 350 aa 26.6 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 381 aa 19.7 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 325 aa 21.8 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 360 aa 22.2 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 313 aa 24.6 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 292 aa 25.7 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II type 1a (AT-1a) receptor   359 aa 315 aa 21.0 %
Brugia malayi GnHR receptor homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 366 aa 20.8 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 300 aa 28.0 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 23.1 %
Echinococcus granulosus neuropeptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 319 aa 24.1 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 349 aa 25.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 314 aa 26.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii thioredoxin reductase 0.0061 0.0405 1
Loa Loa (eye worm) hypothetical protein 0.0377 0.3213 0.431
Plasmodium vivax thioredoxin reductase, putative 0.0061 0.0405 1
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.008 0.0568 0.1377
Leishmania major inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.008 0.0568 0.2101
Echinococcus granulosus cytohesin 1 0.0088 0.0644 0.1877
Onchocerca volvulus 0.0065 0.0437 0.4767
Plasmodium falciparum thioredoxin reductase 0.0021 0.005 0.0232
Loa Loa (eye worm) hypothetical protein 0.008 0.0568 0.0716
Leishmania major hypothetical protein, conserved 0.0303 0.2549 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0021 0.005 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0292 0.0341
Loa Loa (eye worm) hypothetical protein 0.0839 0.7313 0.9883
Echinococcus multilocularis ryanodine receptor 44f 0.0377 0.3213 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.0867 0.1122
Loa Loa (eye worm) Plcb4 protein 0.0047 0.0281 0.0326
Plasmodium falciparum thioredoxin reductase 0.0061 0.0405 1
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0024 0.0076 0.0047
Brugia malayi Thioredoxin reductase 0.0061 0.0405 0.0405
Treponema pallidum NADH oxidase 0.0021 0.005 0.5
Trypanosoma brucei inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0083 0.0601 0.1464
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.008 0.0568 0.1377
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0021 0.005 0.5
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0142 0.1127 0.125
Trypanosoma cruzi phosphoinositide-specific phospholipase C, putative 0.0021 0.0052 0.0006
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0021 0.005 0.0232
Toxoplasma gondii phosphoinositide phospholipase PIPLC 0.0021 0.0052 0.0068
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0021 0.005 0.0034
Brugia malayi Variant SH3 domain containing protein 0.0024 0.0076 0.0076
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0445 0.3814 1
Brugia malayi glutathione reductase 0.0061 0.0405 0.0405
Brugia malayi MIR domain containing protein 0.0083 0.0596 0.0596
Plasmodium falciparum glutathione reductase 0.0021 0.005 0.0232
Schistosoma mansoni ryanodine receptor related 0.0528 0.4548 0.5221
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.0021 0.0052 0.0052
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0061 0.0405 1
Echinococcus granulosus ryanodine receptor 44f 0.0293 0.2462 0.7626
Brugia malayi phospholipase C homolog 0.0036 0.0177 0.0177
Loa Loa (eye worm) hypothetical protein 0.0764 0.6649 0.898
Schistosoma mansoni guanyl-nucleotide exchange factor 0.0088 0.0644 0.0689
Trypanosoma brucei phosphoinositide-specific phospholipase C 0.0021 0.0052 0.0006
Echinococcus granulosus thioredoxin glutathione reductase 0.0061 0.0405 0.1123
Loa Loa (eye worm) hypothetical protein 0.008 0.0568 0.0716
Loa Loa (eye worm) phosphatidylinositol-specific phospholipase C 0.0021 0.0052 0.0015
Loa Loa (eye worm) hypothetical protein 0.0849 0.7399 1
Brugia malayi 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta 4 0.0047 0.0281 0.0281
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0528 0.4548 0.4548
Echinococcus granulosus 1-Phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta-4 0.0048 0.0292 0.0766
Loa Loa (eye worm) glutathione reductase 0.0061 0.0405 0.0494
Leishmania major trypanothione reductase 0.0061 0.0405 0.145
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0991 0.8665 1
Echinococcus granulosus stromal cell derived factor 2 0.0083 0.0596 0.1726
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0021 0.005 0.0232
Leishmania major phospholipase c-like protein 0.0021 0.0052 0.0043
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.002 0.0042 0.0042
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0764 0.6649 0.766
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0021 0.005 0.0034
Schistosoma mansoni phospholipase C beta 0.0047 0.0281 0.0269
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0021 0.005 0.0034
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.0078 0.0552 0.0583
Loa Loa (eye worm) MIR domain-containing protein 0.0083 0.0596 0.0753
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0445 0.3814 1
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.0036 0.0177 0.0148
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0083 0.0596 0.0634
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0021 0.005 0.5
Loa Loa (eye worm) hypothetical protein 0.008 0.0568 0.0716
Echinococcus multilocularis thioredoxin glutathione reductase 0.0061 0.0405 0.1123
Loa Loa (eye worm) hypothetical protein 0.0065 0.0437 0.0537
Trypanosoma brucei trypanothione reductase 0.0061 0.0405 0.0943
Echinococcus multilocularis 1 phosphatidylinositol 4,5 bisphosphate 0.0048 0.0292 0.0766
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0021 0.005 0.5
Plasmodium vivax glutathione reductase, putative 0.0061 0.0405 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0021 0.005 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0061 0.0405 0.0943
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0021 0.005 0.0034
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0021 0.005 0.0232
Echinococcus multilocularis cytohesin 1 0.0088 0.0644 0.1877
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0021 0.005 0.5
Echinococcus multilocularis ryanodine receptor 44f 0.0293 0.2462 0.7626
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.005 0.5
Plasmodium falciparum glutathione reductase 0.0061 0.0405 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0021 0.005 0.005
Echinococcus granulosus ryanodine receptor 44f 0.0377 0.3213 1
Entamoeba histolytica MIR domain protein 0.0083 0.0596 0.5
Trichomonas vaginalis mannosyltransferase 1, putative 0.0083 0.0596 1
Echinococcus multilocularis stromal cell derived factor 2 0.0083 0.0596 0.1726
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.005 0.5
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0021 0.005 0.0232
Brugia malayi Cytohesin 3 0.0088 0.0644 0.0644
Onchocerca volvulus 0.0083 0.0596 1
Loa Loa (eye worm) ryanodine receptor 0.0142 0.1127 0.1475
Loa Loa (eye worm) cytohesin 3 0.0088 0.0644 0.0818
Loa Loa (eye worm) thioredoxin reductase 0.0061 0.0405 0.0494

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 900 nM In vitro binding affinity to angiotensin II receptor in bovine adrenal cortex ChEMBL. No reference
IC50 (binding) = 900 nM In vitro binding affinity to angiotensin II receptor in bovine adrenal cortex 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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