Detailed information for compound 1100035

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.488 | Formula: C24H26N4O4
  • H donors: 2 H acceptors: 2 LogP: 3.35 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1=NC(C(=O)N1C)(C1CCCCC1)c1cccc(c1)NC(=O)c1ccc2c(c1)OCO2
  • InChi: 1S/C24H26N4O4/c1-28-22(30)24(27-23(28)25,16-6-3-2-4-7-16)17-8-5-9-18(13-17)26-21(29)15-10-11-19-20(12-15)32-14-31-19/h5,8-13,16H,2-4,6-7,14H2,1H3,(H2,25,27)(H,26,29)
  • InChiKey: SNQQSEHSNGCNKM-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 beta-site APP-cleaving enzyme 1 Starlite/ChEMBL References
Homo sapiens beta-site APP-cleaving enzyme 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni memapsin-2 (A01 family) Get druggable targets OG5_135830 All targets in OG5_135830
Schistosoma japonicum ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative Get druggable targets OG5_135830 All targets in OG5_135830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin VII beta-site APP-cleaving enzyme 1 401 aa 352 aa 21.3 %
Plasmodium falciparum plasmepsin V beta-site APP-cleaving enzyme 2 518 aa 439 aa 21.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus histone lysine methyltransferase setb 0.0059 0.0712 0.1053
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.1384 0.2114
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0042 0.0392 0.0347
Brugia malayi Pre-SET motif family protein 0.0059 0.0712 0.0959
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.1384 0.1344
Brugia malayi ImpB/MucB/SamB family protein 0.0047 0.0494 0.0665
Loa Loa (eye worm) hypothetical protein 0.0042 0.0392 0.0469
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0042 0.0392 0.0409
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0042 0.0392 0.0469
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0408 0.7426 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.1384 0.2114
Schistosoma mansoni hypothetical protein 0.0353 0.6371 0.6354
Brugia malayi glutathione reductase 0.0084 0.1206 0.1624
Echinococcus multilocularis Smad4 0.0025 0.0059 0.002
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0192 0.3278 0.8837
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0029 0.0149 0.0883
Plasmodium vivax plasmepsin V, putative 0.0042 0.0392 0.2982
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0029 0.0149 0.0883
Echinococcus multilocularis geminin 0.0353 0.6371 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0042 0.0392 0.0547
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.0059 0.0017
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0149 0.0883
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.0059 0.0013
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0042 0.0392 0.0347
Echinococcus multilocularis dna polymerase eta 0.0047 0.0494 0.0707
Trypanosoma cruzi trypanothione reductase, putative 0.0029 0.0149 0.0883
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0274 0.036
Toxoplasma gondii aspartyl protease ASP3 0.0042 0.0392 0.2982
Plasmodium falciparum plasmepsin VII 0.0042 0.0392 0.2982
Trichomonas vaginalis mercuric reductase, putative 0.0029 0.0149 0.0121
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0029 0.0149 0.0883
Toxoplasma gondii aspartyl protease 0.0042 0.0392 0.2982
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0059 0.0712 0.1053
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0029 0.0149 0.0883
Brugia malayi hypothetical protein 0.0042 0.0392 0.0528
Onchocerca volvulus 0.015 0.2469 0.2559
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0042 0.0392 0.0347
Echinococcus granulosus dna polymerase eta 0.0047 0.0494 0.0707
Plasmodium vivax plasmepsin IV, putative 0.0042 0.0392 0.2982
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.1384 0.2114
Leishmania major DNA polymerase eta, putative 0.0033 0.0225 0.1537
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0029 0.0149 0.0103
Loa Loa (eye worm) glutathione reductase 0.0084 0.1206 0.1571
Leishmania major trypanothione reductase 0.0084 0.1206 1
Echinococcus granulosus Smad4 0.0025 0.0059 0.002
Plasmodium falciparum plasmepsin I 0.0042 0.0392 0.2982
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0042 0.0392 0.0347
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0149 0.0883
Loa Loa (eye worm) MH2 domain-containing protein 0.036 0.6503 0.8748
Schistosoma mansoni tar DNA-binding protein 0.0248 0.4354 0.4328
Plasmodium falciparum thioredoxin reductase 0.0084 0.1206 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0029 0.0149 0.0883
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0029 0.0149 0.0883
Loa Loa (eye worm) hypothetical protein 0.0042 0.0392 0.0469
Plasmodium falciparum glutathione reductase 0.0084 0.1206 1
Brugia malayi T-complex protein 1, beta subunit 0.0024 0.0046 0.0063
Trichomonas vaginalis set domain proteins, putative 0.0464 0.8509 1
Plasmodium vivax glutathione reductase, putative 0.0084 0.1206 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0274 0.036
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0042 0.0392 0.0547
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0029 0.0149 0.0883
Schistosoma mansoni tar DNA-binding protein 0.0248 0.4354 0.4328
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.0059 0.002
Trypanosoma cruzi DNA polymerase eta, putative 0.0033 0.0225 0.1537
Schistosoma mansoni smad1 5 8 and 0.0025 0.0059 0.0013
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0029 0.0149 0.0883
Onchocerca volvulus 0.0059 0.0712 0.0395
Echinococcus granulosus thioredoxin glutathione reductase 0.0085 0.1216 0.1848
Trypanosoma cruzi DNA polymerase eta, putative 0.0047 0.0494 0.386
Schistosoma mansoni cathepsin D (A01 family) 0.0042 0.0392 0.0347
Brugia malayi TAR-binding protein 0.0248 0.4354 0.5863
Plasmodium falciparum thioredoxin reductase 0.0029 0.0149 0.0883
Schistosoma mansoni tar DNA-binding protein 0.0248 0.4354 0.4328
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0213 0.369 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0149 0.0883
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.1384 0.1344
Brugia malayi hypothetical protein 0.0042 0.0392 0.0528
Trypanosoma brucei trypanothione reductase 0.0084 0.1206 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0029 0.0149 0.0883
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0029 0.0149 0.0883
Schistosoma mansoni hypothetical protein 0.0036 0.0274 0.0229
Brugia malayi MH1 domain containing protein 0.0025 0.0059 0.008
Loa Loa (eye worm) RNA binding protein 0.0248 0.4354 0.5837
Brugia malayi aspartic protease BmAsp-2, identical 0.0042 0.0392 0.0528
Loa Loa (eye worm) hypothetical protein 0.0042 0.0392 0.0469
Plasmodium falciparum plasmepsin X 0.0042 0.0392 0.2982
Loa Loa (eye worm) TAR-binding protein 0.0248 0.4354 0.5837
Schistosoma mansoni hypothetical protein 0.0353 0.6371 0.6354
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0056 0.0671 0.0988
Schistosoma mansoni Smad4 0.0025 0.0059 0.0013
Loa Loa (eye worm) hypothetical protein 0.0059 0.0712 0.0902
Brugia malayi Thioredoxin reductase 0.0084 0.1206 0.1624
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.1384 0.1344
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.0059 0.002
Mycobacterium tuberculosis Probable oxidoreductase 0.0213 0.369 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.0149 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0042 0.0392 0.0347
Loa Loa (eye worm) aspartyl protease 6 0.0042 0.0392 0.0469
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.0712 0.0669
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0029 0.0149 0.0883
Mycobacterium tuberculosis Probable dehydrogenase 0.0192 0.3278 0.8837
Brugia malayi aspartic protease BmAsp-1, identical 0.0042 0.0392 0.0528
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0149 0.0883
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0042 0.0392 0.2982
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0029 0.0149 0.0162
Brugia malayi Smad1 0.0025 0.0059 0.008
Plasmodium falciparum plasmepsin VIII, putative 0.0042 0.0392 0.2982
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0059 0.0712 0.1053
Plasmodium vivax thioredoxin reductase, putative 0.0084 0.1206 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.0712 0.0669
Entamoeba histolytica hypothetical protein 0.0036 0.0274 1
Brugia malayi hypothetical protein 0.0036 0.0274 0.0369
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0274 0.0229
Brugia malayi RNA recognition motif domain containing protein 0.0248 0.4354 0.5863
Loa Loa (eye worm) Smad1 0.0025 0.0059 0.0017
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0029 0.0149 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.1384 0.2114
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0192 0.3278 0.8837
Entamoeba histolytica hypothetical protein 0.0036 0.0274 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0029 0.0149 0.0162
Brugia malayi Eukaryotic aspartyl protease family protein 0.0042 0.0392 0.0528
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0042 0.0392 0.0347
Plasmodium falciparum plasmepsin VI 0.0042 0.0392 0.2982
Entamoeba histolytica hypothetical protein 0.0036 0.0274 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0042 0.0392 0.0347
Entamoeba histolytica hypothetical protein 0.0036 0.0274 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.0059 0.002
Plasmodium falciparum plasmepsin III 0.0042 0.0392 0.2982
Echinococcus multilocularis thioredoxin glutathione reductase 0.0085 0.1216 0.1848
Loa Loa (eye worm) hypothetical protein 0.015 0.2469 0.3283
Echinococcus granulosus tar DNA binding protein 0.0248 0.4354 0.6811
Brugia malayi MH1 domain containing protein 0.0025 0.0059 0.008
Plasmodium vivax aspartyl protease, putative 0.0042 0.0392 0.2982
Onchocerca volvulus 0.0464 0.8509 1
Toxoplasma gondii aspartyl protease ASP1 0.0042 0.0392 0.2982
Echinococcus granulosus geminin 0.0353 0.6371 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0213 0.369 1
Schistosoma mansoni DNA polymerase eta 0.0047 0.0494 0.045
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.0059 0.0017
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0029 0.0149 0.5
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0042 0.0392 0.2982
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0213 0.369 1
Echinococcus granulosus smad 0.0025 0.0059 0.002
Echinococcus multilocularis tar DNA binding protein 0.0248 0.4354 0.6811
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0029 0.0149 0.0883
Brugia malayi MH2 domain containing protein 0.0025 0.0059 0.008
Trypanosoma cruzi trypanothione reductase, putative 0.0084 0.1206 1
Toxoplasma gondii thioredoxin reductase 0.0084 0.1206 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0033 0.0225 0.1537
Echinococcus multilocularis smad 0.0025 0.0059 0.002
Loa Loa (eye worm) transcription factor SMAD2 0.036 0.6503 0.8748
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0042 0.0392 0.0347
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0059 0.0712 0.0669
Schistosoma mansoni smad1 5 8 and 0.0025 0.0059 0.0013
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0029 0.0149 0.0883
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0248 0.4354 0.5837
Plasmodium falciparum glutathione reductase 0.0029 0.0149 0.0883
Brugia malayi Pepsin A precursor 0.0042 0.0392 0.0528
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0042 0.0392 0.0347
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0042 0.0392 0.0469
Mycobacterium tuberculosis Probable reductase 0.0192 0.3278 0.8837
Schistosoma mansoni smad1 5 8 and 0.0025 0.0059 0.0013
Brugia malayi MH2 domain containing protein 0.0025 0.0059 0.008
Trichomonas vaginalis glutathione reductase, putative 0.0029 0.0149 0.0121
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0029 0.0149 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0494 0.0606
Brugia malayi T-complex protein 1, beta subunit 0.0024 0.0046 0.0063
Plasmodium falciparum plasmepsin IX 0.0042 0.0392 0.2982
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0093 0.1384 0.1863
Schistosoma mansoni tar DNA-binding protein 0.0248 0.4354 0.4328
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0029 0.0149 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.0059 0.002
Plasmodium vivax aspartyl protease, putative 0.0042 0.0392 0.2982
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0192 0.3278 0.8837
Brugia malayi hypothetical protein 0.015 0.2469 0.3325
Brugia malayi MH2 domain containing protein 0.036 0.6503 0.8756
Brugia malayi RNA binding protein 0.0248 0.4354 0.5863
Plasmodium falciparum plasmepsin IV 0.0042 0.0392 0.2982
Plasmodium vivax aspartyl protease, putative 0.0042 0.0392 0.2982
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0029 0.0149 0.0883
Plasmodium vivax aspartyl proteinase, putative 0.0042 0.0392 0.2982
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0192 0.3278 0.8837
Leishmania major DNA polymerase eta, putative 0.0047 0.0494 0.386
Trypanosoma brucei DNA polymerase eta, putative 0.0047 0.0494 0.386
Plasmodium vivax SET domain protein, putative 0.0059 0.0712 0.5744
Plasmodium falciparum plasmepsin V 0.0042 0.0392 0.2982
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0084 0.1206 0.2985
Giardia lamblia NADH oxidase lateral transfer candidate 0.0029 0.0149 1
Toxoplasma gondii NADPH-glutathione reductase 0.0029 0.0149 0.0883
Schistosoma mansoni tar DNA-binding protein 0.0248 0.4354 0.4328
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.0149 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0149 0.0883
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0093 0.1384 0.1812
Schistosoma mansoni smad 0.0025 0.0059 0.0013
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0029 0.0149 0.02
Brugia malayi Pre-SET motif family protein 0.0408 0.7426 1
Plasmodium vivax aspartyl proteinase, putative 0.0042 0.0392 0.2982
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0059 0.0712 0.5744
Treponema pallidum NADH oxidase 0.0029 0.0149 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.0712 0.0669
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0149 0.0883
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0029 0.0149 0.0883
Loa Loa (eye worm) thioredoxin reductase 0.0084 0.1206 0.1571
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0042 0.0392 0.0347
Plasmodium falciparum plasmepsin II 0.0042 0.0392 0.2982

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.38 uM Inhibition of human BACE1 by FRET assay ChEMBL. 19959359
IC50 (binding) = 1.15 uM Inhibition of human BACE2 by FRET assay ChEMBL. 19959359

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

1 literature reference was collected for this gene.

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