Detailed information for compound 1568689

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.392 | Formula: C21H17N5O2
  • H donors: 1 H acceptors: 1 LogP: 2.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1nn(c2=CN=C3C(n12)C=C(N3)c1ccccc1)c1ccccc1
  • InChi: 1S/C21H17N5O2/c1-28-21(27)20-24-26(15-10-6-3-7-11-15)18-13-22-19-17(25(18)20)12-16(23-19)14-8-4-2-5-9-14/h2-13,17H,1H3,(H,22,23)
  • InChiKey: VYKDCFWDCIPFQP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus neuropeptide receptor A26 0.0483 0.5495 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0027 0.0027
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0027 0.0049
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0292 0.2042
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0027 0.0027
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0027 0.019
Trichomonas vaginalis leucine-rich repeat containing protein, putative 0.0008 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0027 0.019
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0027 0.0049
Echinococcus granulosus GPCR family 2 0.0033 0.0292 0.0531
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0027 0.0049
Trypanosoma cruzi protein phosphatase 1, regulatory subunit, putative 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0027 0.019
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0027 0.019
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0027 0.019
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0027 0.0367
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0027 0.0027
Onchocerca volvulus 0.0292 0.3287 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0027 0.0049
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.0741 0.5183
Trichomonas vaginalis leucine-rich repeat-containing protein, putative 0.0008 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0292 0.0292
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0027 0.0027
Brugia malayi hypothetical protein 0.0132 0.143 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0741 0.5183
Trypanosoma brucei leucine-rich repeat protein (LRRP), putative 0.0008 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0027 0.019
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0027 0.019
Onchocerca volvulus Huntingtin homolog 0.0132 0.143 0.4304
Echinococcus multilocularis neuropeptide receptor A26 0.0483 0.5495 0.5495
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0027 0.019
Echinococcus granulosus neuropeptide s receptor 0.0483 0.5495 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0027 0.019
Loa Loa (eye worm) hypothetical protein 0.0011 0.0027 0.019
Loa Loa (eye worm) hypothetical protein 0.0011 0.0027 0.019
Loa Loa (eye worm) hypothetical protein 0.0011 0.0027 0.019
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0027 0.0367
Trichomonas vaginalis toll, putative 0.0008 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0027 0.0367
Loa Loa (eye worm) hypothetical protein 0.0011 0.0027 0.019
Loa Loa (eye worm) hypothetical protein 0.0011 0.0027 0.019
Schistosoma mansoni hypothetical protein 0.0072 0.0741 1
Trypanosoma cruzi hypothetical protein, conserved 0.0008 0 0.5
Trypanosoma cruzi protein phosphatase 1, regulatory subunit, putative 0.0008 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0033 0.0292 0.0292
Loa Loa (eye worm) hypothetical protein 0.0132 0.143 1
Brugia malayi nuclear receptor NHR-88 0.0011 0.0027 0.019
Schistosoma mansoni hypothetical protein 0.0033 0.0292 0.394
Entamoeba histolytica leucine rich repeat / protein phosphatase 2C domain containing protein 0.0008 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0027 0.0367
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0292 0.0292
Onchocerca volvulus Huntingtin homolog 0.0132 0.143 0.4304
Brugia malayi nuclear hormone receptor 0.0011 0.0027 0.019
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0027 0.0027
Brugia malayi ecdysteroid receptor 0.0011 0.0027 0.019
Schistosoma mansoni coup transcription factor 0.0011 0.0027 0.0367
Schistosoma mansoni hypothetical protein 0.0033 0.0292 0.394
Loa Loa (eye worm) hypothetical protein 0.0011 0.0027 0.019
Loa Loa (eye worm) hypothetical protein 0.0011 0.0027 0.019
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0027 0.019
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0027 0.0049
Brugia malayi steroid hormone receptor 0.0011 0.0027 0.019
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0027 0.019
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0027 0.019
Schistosoma mansoni hypothetical protein 0.0033 0.0292 0.394
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0292 0.0531
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0292 0.2042
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0027 0.0027
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0027 0.019
Echinococcus multilocularis neuropeptide s receptor 0.0483 0.5495 0.5495
Trichomonas vaginalis chaoptin, putative 0.0008 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0027 0.0027
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0027 0.0367
Loa Loa (eye worm) hypothetical protein 0.0033 0.0292 0.2042
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0106 0.1128 0.7889
Trichomonas vaginalis leucine-rich transmembrane protein, putative 0.0008 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0027 0.0027
Schistosoma mansoni hypothetical protein 0.0033 0.0292 0.394
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0027 0.019
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0027 0.019
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0027 0.019
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0027 0.019
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0027 0.0367
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0027 0.019
Loa Loa (eye worm) hypothetical protein 0.0106 0.1128 0.7889
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0027 0.019
Loa Loa (eye worm) hypothetical protein 0.0132 0.143 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0027 0.0049
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0027 0.019
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0027 0.0049
Plasmodium vivax protein phosphatases PP1 regulatory subunit sds22, putative 0.0008 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0027 0.019
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0027 0.0049
Brugia malayi Calcitonin receptor-like protein seb-1 0.0106 0.1128 0.7889
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0027 0.0367
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0106 0.1128 0.7889
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0027 0.0367
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0292 0.0531
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0027 0.0367
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0027 0.019
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0027 0.0367
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0027 0.0049
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0027 0.0367
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0027 0.019
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0027 0.019
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0027 0.019
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0027 0.0027
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0292 0.2042
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0027 0.0367
Trypanosoma brucei protein phosphatase 1, regulatory subunit, putative 0.0008 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 64 uM Cytotoxicity against human MRC5 cells after 4 to 7 days using alamar blue/resazurin staining by fluorescence assay ChEMBL. 22197138
IC50 (functional) = 64 uM Antiparasitic activity against nifurtimox-sensitive amastigotes of Trypanosoma cruzi Tulahuen expressing LacZ gene infected in human MRC5 cells using chlorophenolred b-Dgalacto-pyranoside as substrate by colorimetric method ChEMBL. 22197138
IC50 (functional) = 64 uM Antiparasitic activity against amastigotes of Leishmania infantum infected in mouse peritoneal macrophages after 5 days using giemsa staining by microscopic analysis ChEMBL. 22197138
IC50 (functional) = 64 uM Antiparasitic activity against trypomastigote form of drug-sensitive Trypanosoma brucei assessed as inhibition of parasite growth after 4 days using alamar blue/resazurin staining by fluorimetric method ChEMBL. 22197138
IC50 (functional) = 64 uM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum GHA infected in human erythrocytes assessed as parasite growth after 72 hrs by malstat reagent based spectrophotometric method ChEMBL. 22197138

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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