Detailed information for compound 1557326

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 570.642 | Formula: C30H34N8O4
  • H donors: 6 H acceptors: 6 LogP: 3.61 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(c1nc[nH]c1C(=O)Nc1ccc(cc1)C)NCCCCCCNC(=O)c1nc[nH]c1C(=O)Nc1ccc(cc1)C
  • InChi: 1S/C30H34N8O4/c1-19-7-11-21(12-8-19)37-29(41)25-23(33-17-35-25)27(39)31-15-5-3-4-6-16-32-28(40)24-26(36-18-34-24)30(42)38-22-13-9-20(2)10-14-22/h7-14,17-18H,3-6,15-16H2,1-2H3,(H,31,39)(H,32,40)(H,33,35)(H,34,36)(H,37,41)(H,38,42)
  • InChiKey: KQTZXUNEZUOGNH-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 ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0209 0.0987
Mycobacterium tuberculosis Conserved protein 0.0019 0.006 0.006
Brugia malayi leucyl aminopeptidase 0.0019 0.006 0.0231
Trichomonas vaginalis importin beta-1, putative 0.0027 0.0137 0.0263
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0019 0.006 0.0174
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0166 0.0414
Loa Loa (eye worm) hypothetical protein 0.0028 0.0147 0.0424
Echinococcus granulosus GPCR family 2 0.0015 0.0023 0.0066
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0531 0.1473
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0331 0.3293 1
Brugia malayi FXNA 0.0019 0.006 0.0231
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0369 0.1804
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0024 0.0112 0.0492
Trypanosoma cruzi importin beta-1 subunit, putative 0.0027 0.0137 1
Schistosoma mansoni hypothetical protein 0.0166 0.1584 0.4521
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.006 0.0027
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0346 0.0935
Toxoplasma gondii HEAT repeat-containing protein 0.0033 0.0201 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0166 0.7496
Brugia malayi RNA, U transporter 1 0.0093 0.0825 0.4128
Schistosoma mansoni ferritin light chain 0.0018 0.0052 0.0083
Entamoeba histolytica hypothetical protein 0.0027 0.0137 0.008
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.006 0.0027
Loa Loa (eye worm) hypothetical protein 0.0049 0.0369 0.1062
Plasmodium vivax importin-beta 2, putative 0.0033 0.0201 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0346 0.0994
Onchocerca volvulus 0.0028 0.0147 0.0393
Loa Loa (eye worm) hypothetical protein 0.0294 0.2905 0.836
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0331 0.3293 1
Echinococcus granulosus intermediate filament protein 0.0028 0.0147 0.0424
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0019 0.006 0.0174
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0346 0.0994
Loa Loa (eye worm) hypothetical protein 0.0027 0.0142 0.0409
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0166 0.0166
Echinococcus multilocularis expressed protein 0.0018 0.0052 0.0052
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0023 0.0039
Echinococcus multilocularis musashi 0.0028 0.0147 0.0147
Loa Loa (eye worm) hypothetical protein 0.0029 0.0166 0.0477
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0531 0.1473
Schistosoma mansoni nicalin (M28 family) 0.0019 0.006 0.0109
Schistosoma mansoni ferritin 0.0018 0.0052 0.0083
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0026 0.0133 0.0547
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0019 0.006 0.006
Brugia malayi RNA binding protein 0.0065 0.0531 0.2633
Mycobacterium ulcerans hypothetical protein 0.0019 0.006 0.006
Schistosoma mansoni lamin 0.0028 0.0147 0.0361
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0346 0.0935
Schistosoma mansoni hypothetical protein 0.0166 0.1584 0.4521
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0166 0.0414
Echinococcus granulosus expressed protein 0.0018 0.0052 0.0148
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0015 0.0044
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0024 0.0112 0.0321
Leishmania major importin beta-1 subunit, putative 0.0027 0.0137 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0331 0.3293 1
Schistosoma mansoni Fxna peptidase (M28 family) 0.0019 0.006 0.0109
Schistosoma mansoni ran 0.0024 0.0112 0.0257
Schistosoma mansoni apoferritin-2 0.0018 0.0052 0.0083
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0019 0.006 0.0174
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0331 0.3293 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0023 0.0023
Echinococcus multilocularis lamin dm0 0.0028 0.0147 0.0147
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0531 0.1473
Leishmania major GTP-binding protein, putative 0.0024 0.0112 0.6688
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0166 0.0166
Onchocerca volvulus 0.0029 0.0166 0.0477
Onchocerca volvulus 0.0028 0.0147 0.0393
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0331 0.3293 1
Brugia malayi intermediate filament protein 0.0028 0.0147 0.0674
Echinococcus multilocularis importin subunit beta 1 0.0033 0.0201 0.0201
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0024 0.0112 0.0112
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0162 0.1538 1
Echinococcus multilocularis geminin 0.0166 0.1584 0.1584
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0155 0.0445
Giardia lamblia Fructose-bisphosphate aldolase 0.0331 0.3293 1
Loa Loa (eye worm) leucyl aminopeptidase 0.0019 0.006 0.0174
Echinococcus granulosus lamin dm0 0.0028 0.0147 0.0424
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0166 0.0414
Schistosoma mansoni ferritin 0.0018 0.0052 0.0083
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0346 0.1685
Brugia malayi nicalin 0.0019 0.006 0.0231
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0026 0.0133 0.0547
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0346 0.0346
Echinococcus multilocularis ferritin 0.0018 0.0052 0.0052
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0147 0.0424
Echinococcus multilocularis GPCR, family 2 0.0015 0.0023 0.0023
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0162 0.1538 1
Schistosoma mansoni intermediate filament proteins 0.0028 0.0147 0.0361
Loa Loa (eye worm) hypothetical protein 0.0195 0.1881 0.5414
Echinococcus multilocularis tar DNA binding protein 0.0065 0.0531 0.0531
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0349 0.3475 1
Echinococcus granulosus tar DNA binding protein 0.0065 0.0531 0.1529
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0531 0.1473
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0331 0.3293 1
Loa Loa (eye worm) TAR-binding protein 0.0065 0.0531 0.1529
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0147 0.0424
Echinococcus granulosus importin subunit beta 1 0.0033 0.0201 0.0578
Schistosoma mansoni lamin 0.0028 0.0147 0.0361
Echinococcus granulosus GTP binding nuclear protein Ran 0.0024 0.0112 0.0321
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0019 0.006 0.0109
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0331 0.3293 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0137 0.0263
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0023 0.0066
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0331 0.3293 1
Echinococcus granulosus snurportin 1 0.0349 0.3475 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0331 0.3293 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0023 0.0023
Echinococcus multilocularis snurportin 1 0.0349 0.3475 0.3475
Loa Loa (eye worm) hypothetical protein 0.0033 0.0201 0.0578
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0024 0.0112 0.6688
Echinococcus granulosus ferritin 0.0018 0.0052 0.0148
Loa Loa (eye worm) hypothetical protein 0.0019 0.006 0.0174
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0024 0.0112 0.3642
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0023 0.0066
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0023 0.0066
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0346 0.0994
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0188 0.1809 0.5174
Echinococcus granulosus lamin 0.0028 0.0147 0.0424
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.006 0.0027
Treponema pallidum fructose-bisphosphate aldolase 0.0331 0.3293 1
Echinococcus granulosus geminin 0.0166 0.1584 0.4557
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0287 0.2833 0.2833
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0023 0.0039
Onchocerca volvulus 0.0232 0.2269 1
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0147 0.0674
Schistosoma mansoni ferritin 0.0018 0.0052 0.0083
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0019 0.006 0.006
Brugia malayi Pre-SET motif family protein 0.0029 0.0166 0.0768
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0369 0.1804
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0346 0.0346
Schistosoma mansoni hypothetical protein 0.0349 0.3475 1
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0018 0.0052 0.5
Schistosoma mansoni importin beta-1 0.0033 0.0201 0.0516
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.0531 0.1529
Brugia malayi Peptidase family M28 containing protein 0.0019 0.006 0.0231
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.1977 0.5688
Trichomonas vaginalis set domain proteins, putative 0.0232 0.2269 0.684
Loa Loa (eye worm) RNA binding protein 0.0065 0.0531 0.1529
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0201 1
Brugia malayi Importin beta-1 subunit 0.0033 0.0201 0.0948
Brugia malayi Pre-SET motif family protein 0.0204 0.1977 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0369 0.1062
Schistosoma mansoni ferritin light chain 0.0018 0.0052 0.0083
Loa Loa (eye worm) hypothetical protein 0.0268 0.2635 0.7582
Loa Loa (eye worm) hypothetical protein 0.0015 0.0023 0.0066
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.0531 0.2633
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0019 0.006 0.006
Schistosoma mansoni hypothetical protein 0.0033 0.0209 0.0539
Plasmodium falciparum importin beta, putative 0.0033 0.0201 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0209 0.0601
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0346 0.0935
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0019 0.006 0.0109
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0019 0.006 0.0027
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0331 0.3293 1
Schistosoma mansoni ferritin 0.0018 0.0052 0.0083
Loa Loa (eye worm) hypothetical protein 0.0019 0.006 0.0174
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0137 0.0263
Schistosoma mansoni ran 0.0024 0.0112 0.0257
Brugia malayi TAR-binding protein 0.0065 0.0531 0.2633
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0201 1
Plasmodium vivax SET domain protein, putative 0.0029 0.0166 0.6061
Schistosoma mansoni apoferritin-2 0.0018 0.0052 0.0083
Trichomonas vaginalis ran, putative 0.0024 0.0112 0.0185
Loa Loa (eye worm) hypothetical protein 0.0019 0.006 0.0174
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0531 0.1473
Echinococcus multilocularis lamin 0.0028 0.0147 0.0147
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0166 0.0414
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0024 0.0112 0.3642
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0162 0.1538 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0024 0.0112 0.6688
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0166 0.0477

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.609 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 29.0929 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (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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