Detailed information for compound 1543271

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.477 | Formula: C20H30N4O3
  • H donors: 0 H acceptors: 1 LogP: 4.39 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1O[C@H]2C[C@@H]1[C@@H]1[C@@H]2N=NN1C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3)OC(C)(C)C
  • InChi: 1S/C20H30N4O3/c1-19(2,3)26-18(25)23-14-7-15(27-23)16-17(14)24(22-21-16)20-8-11-4-12(9-20)6-13(5-11)10-20/h11-17H,4-10H2,1-3H3/t11-,12+,13-,14-,15+,16-,17-,20?/m1/s1
  • InChiKey: SGSWOUZDWXBBJQ-IIBODVJZSA-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 apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0715 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.002 0.0524 0.0545
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0022 0.0653 0.0653
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0524 0.0545
Loa Loa (eye worm) hypothetical protein 0.0182 0.9616 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.2188 0.3458
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.2188 0.2942
Loa Loa (eye worm) hypothetical protein 0.0017 0.0386 0.0402
Schistosoma mansoni cpg binding protein 0.0094 0.4689 0.4689
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.2188 0.2276
Trypanosoma cruzi cytochrome P450, putative 0.002 0.0541 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.0524 0.0545
Schistosoma mansoni RAR-like nuclear receptor 0.002 0.0524 0.0524
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0333 0.4413
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0524 0.0545
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0715 1
Schistosoma mansoni cpg binding protein 0.0089 0.4405 0.4405
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0715 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0715 0.0744
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0524 0.0704
Brugia malayi Nuclear hormone receptor family member nhr-40 0.002 0.0524 0.0545
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.0524 0.0545
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.0524 0.0704
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.2188 0.2942
Loa Loa (eye worm) steroid hormone receptor 0.002 0.0524 0.0545
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.0524 0.0827
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.002 0.0524 0.0524
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.2188 0.2188
Loa Loa (eye worm) CYP4Cod1 0.002 0.0541 0.0563
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0386 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0089 0.4405 0.4581
Loa Loa (eye worm) hypothetical protein 0.0017 0.0386 0.0402
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.002 0.0544 1
Schistosoma mansoni hypothetical protein 0.0124 0.6329 0.6329
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0544 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.0524 0.0545
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0386 0.5189
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0715 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.2188 0.2276
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.0524 0.0827
Trichomonas vaginalis helicase, putative 0.002 0.0544 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.002 0.0524 0.0545
Brugia malayi hypothetical protein 0.0182 0.9616 1
Schistosoma mansoni cytochrome P450 0.0011 0.0031 0.0031
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.0524 0.0704
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0715 1
Schistosoma mansoni thyroid hormone receptor 0.0144 0.7439 0.7439
Loa Loa (eye worm) hypothetical protein 0.002 0.0524 0.0545
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.0524 0.0704
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0333 0.4413
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0715 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.002 0.0524 0.0524
Echinococcus multilocularis 0.0011 0.0031 0.0042
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0544 1
Schistosoma mansoni myst-related protein 0.0011 0.0002 0.0002
Schistosoma mansoni cpg binding protein 0.0094 0.4689 0.4689
Brugia malayi Steroid receptor seven-up type 2 0.002 0.0524 0.0545
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0715 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0333 0.4413
Schistosoma mansoni coup transcription factor 0.002 0.0524 0.0524
Loa Loa (eye worm) hypothetical protein 0.002 0.0524 0.0545
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0524 0.0704
Mycobacterium ulcerans hypothetical protein 0.0023 0.0715 1
Schistosoma mansoni thyroid hormone receptor 0.0144 0.7439 0.7439
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0022 0.0653 0.1032
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0028 0.0958 0.1513
Schistosoma mansoni retinoic acid receptor RXR 0.002 0.0524 0.0524
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.0524 0.0827
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.0386 0.5189
Brugia malayi nuclear receptor NHR-88 0.002 0.0524 0.0545
Onchocerca volvulus 0.0023 0.0715 0.0211
Loa Loa (eye worm) cytochrome P450 family protein 0.002 0.0541 0.0563
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.002 0.0524 0.0524
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0715 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0524 0.0545
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0333 0.4413
Brugia malayi CXXC zinc finger family protein 0.0089 0.4405 0.4581
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0715 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0715 0.0744
Toxoplasma gondii histone lysine methyltransferase SET1 0.0169 0.8869 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.002 0.0544 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.2188 0.3458
Brugia malayi cytochrome P450 0.0011 0.0031 0.0033
Loa Loa (eye worm) histone methyltransferase 0.0028 0.0958 0.0996
Loa Loa (eye worm) hypothetical protein 0.0017 0.0386 0.0402
Brugia malayi ecdysteroid receptor 0.002 0.0524 0.0545
Schistosoma mansoni myst-related protein 0.0011 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.002 0.0524 0.0545
Brugia malayi steroid hormone receptor 0.002 0.0524 0.0545
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0715 1
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.0524 0.0545
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0124 0.6329 0.8508
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0386 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0011 0.0031 0.0049
Onchocerca volvulus 0.0089 0.4405 0.4268
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0715 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0022 0.0653 0.1032
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0544 1
Loa Loa (eye worm) cytochrome P450 family protein 0.002 0.0541 0.0563
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.002 0.0544 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0524 0.0827
Loa Loa (eye worm) hypothetical protein 0.0017 0.0386 0.0402
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0544 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0715 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.002 0.0544 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.002 0.0524 0.0524
Brugia malayi photoreceptor-specific nuclear receptor 0.002 0.0524 0.0545
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.0524 0.0827
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0124 0.6329 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.0524 0.0827
Trypanosoma brucei cytochrome P450, putative 0.002 0.0541 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.2188 0.2188
Echinococcus granulosus FTZ F1 alpha 0.002 0.0524 0.0827
Brugia malayi F/Y-rich N-terminus family protein 0.0027 0.0938 0.0975
Brugia malayi Cytochrome P450 family protein 0.002 0.0541 0.0563
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0524 0.0827
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0022 0.0653 0.0878
Loa Loa (eye worm) cytochrome P450 0.0011 0.0031 0.0033
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.0524 0.0545
Trypanosoma cruzi cytochrome P450, putative 0.002 0.0541 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0715 0.0744
Loa Loa (eye worm) hypothetical protein 0.0023 0.0715 0.0744
Loa Loa (eye worm) hypothetical protein 0.002 0.0524 0.0545
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0715 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.002 0.0544 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.002 0.0524 0.0545
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.0524 0.0545
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0524 0.0545
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0022 0.0653 0.0878
Leishmania major cytochrome p450-like protein 0.002 0.0541 0.7452
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.0524 0.0704
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0715 1
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0544 1
Schistosoma mansoni nuclear hormone receptor 0.002 0.0524 0.0524
Echinococcus multilocularis FTZ F1 alpha 0.002 0.0524 0.0704
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0544 1
Echinococcus granulosus cpg binding protein 0.0094 0.4689 0.7409
Loa Loa (eye worm) hypothetical protein 0.002 0.0524 0.0545
Loa Loa (eye worm) hypothetical protein 0.0017 0.0386 0.0402
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0524 0.0545
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0715 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.1142 0.1187
Schistosoma mansoni hypothetical protein 0.0011 0.0031 0.0031
Schistosoma mansoni steroid hormone receptor ad4bp 0.002 0.0524 0.0524
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0715 1
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0544 1
Brugia malayi nuclear hormone receptor 0.002 0.0524 0.0545
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0715 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.002 0.0544 1
Brugia malayi Cytochrome P450 family protein 0.0031 0.1142 0.1187
Onchocerca volvulus 0.0182 0.9616 1
Echinococcus multilocularis cpg binding protein 0.0094 0.4689 0.6303
Brugia malayi Cytochrome P450 family protein 0.002 0.0541 0.0563
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.0524 0.0545
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0544 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.002 0.0524 0.0545
Brugia malayi Nuclear hormone receptor family member nhr-49 0.002 0.0524 0.0545
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.002 0.0541 0.7452
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.002 0.0544 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0715 0.0744
Loa Loa (eye worm) hypothetical protein 0.002 0.0524 0.0545
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0715 0.0744
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0524 0.0545
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0524 0.0545
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.0524 0.0524
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0013 0.0129 0.0129
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0386 0.5
Brugia malayi Cytochrome P450 family protein 0.0011 0.0031 0.0033
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.002 0.0544 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.0524 0.0545
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0028 0.0958 0.1287
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.002 0.0524 0.0524
Brugia malayi Nuclear hormone receptor family member nhr-41 0.002 0.0524 0.0545
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.0524 0.0704
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.0524 0.0827
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.2188 0.2188
Echinococcus multilocularis thyroid hormone receptor alpha 0.0144 0.7439 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0524 0.0545
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0544 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) 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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