Detailed information for compound 605953

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.57 | Formula: C27H33N3O
  • H donors: 1 H acceptors: 0 LogP: 5.12 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)C[C@H]1CN(CCN1CCNCCOc1ccccc1)c1ccccc1
  • InChi: 1S/C27H33N3O/c1-4-10-24(11-5-1)22-26-23-30(25-12-6-2-7-13-25)20-19-29(26)18-16-28-17-21-31-27-14-8-3-9-15-27/h1-15,26,28H,16-23H2/t26-/m0/s1
  • InChiKey: QVAUXAHBFWNZGE-SANMLTNESA-N  

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
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0348 0.2642
Echinococcus granulosus tar DNA binding protein 0.0133 0.2676 0.3803
Schistosoma mansoni hypothetical protein 0.0066 0.1177 0.1794
Echinococcus multilocularis tar DNA binding protein 0.0133 0.2676 0.3803
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0417 0.3168
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0.1317 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0178 0.0382
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0 0.5
Treponema pallidum NADH oxidase 0.0013 0 0.5
Leishmania major hypothetical protein, conserved 0.0072 0.1317 1
Schistosoma mansoni lamin 0.0053 0.0896 0.1366
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.2676 0.3912
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0072 0.1317 0.1317
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0053 0.0896 0.1125
Mycobacterium tuberculosis Probable lipase LipE 0.0072 0.1317 0.1317
Plasmodium falciparum thioredoxin reductase 0.0038 0.0555 1
Schistosoma mansoni gabp alpha 0.0072 0.1306 0.1989
Schistosoma mansoni hypothetical protein 0.0308 0.6562 1
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0178 0.1354
Echinococcus multilocularis musashi 0.0053 0.0896 0.1274
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0147 0.2982 0.4392
Trypanosoma brucei hypothetical protein, conserved 0.0072 0.1317 1
Echinococcus granulosus GA binding protein alpha chain 0.0072 0.1306 0.1856
Schistosoma mansoni thyroid hormone receptor 0.0137 0.276 0.4206
Schistosoma mansoni hypothetical protein 0.0143 0.2885 0.4396
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0417 0.0636
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0072 0.1317 0.1783
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0178 0.0253
Loa Loa (eye worm) latrophilin receptor protein 2 0.0066 0.1177 0.1564
Loa Loa (eye worm) hypothetical protein 0.0061 0.1074 0.1402
Trichomonas vaginalis set domain proteins, putative 0.0253 0.5352 1
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.2676 0.5733
Echinococcus multilocularis GA binding protein alpha chain 0.0072 0.1306 0.1856
Brugia malayi MH2 domain containing protein 0.012 0.2387 0.5115
Loa Loa (eye worm) hypothetical protein 0.0026 0.028 0.016
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0066 0.1177 0.1673
Brugia malayi Calcitonin receptor-like protein seb-1 0.0209 0.4356 0.9334
Echinococcus multilocularis lamin 0.0053 0.0896 0.1274
Toxoplasma gondii thioredoxin reductase 0.0038 0.0555 0.4216
Schistosoma mansoni tar DNA-binding protein 0.0133 0.2676 0.4077
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0147 0.2982 0.4239
Mycobacterium tuberculosis Probable lipase LipD 0.0072 0.1317 0.1317
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0417 0.0593
Schistosoma mansoni intermediate filament proteins 0.0053 0.0896 0.1366
Trichomonas vaginalis penicillin-binding protein, putative 0.0072 0.1317 0.246
Mycobacterium ulcerans esterase/lipase LipP 0.0072 0.1317 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0097 0.186 0.186
Loa Loa (eye worm) hypothetical protein 0.0032 0.0417 0.0374
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.2387 0.346
Loa Loa (eye worm) hypothetical protein 0.0072 0.1317 0.1783
Trypanosoma cruzi trypanothione reductase, putative 0.0038 0.0555 0.4216
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0226 0.0423
Schistosoma mansoni tar DNA-binding protein 0.0133 0.2676 0.4077
Loa Loa (eye worm) glutathione reductase 0.0038 0.0555 0.059
Mycobacterium tuberculosis Conserved protein 0.0072 0.1317 0.1317
Loa Loa (eye worm) intermediate filament protein 0.0053 0.0896 0.1125
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0778 0.1186
Loa Loa (eye worm) hypothetical protein 0.0025 0.0258 0.0125
Brugia malayi Fli-1 protein 0.0218 0.4563 0.9778
Loa Loa (eye worm) RNA binding protein 0.0133 0.2676 0.3912
Loa Loa (eye worm) hypothetical protein 0.0052 0.0874 0.109
Trichomonas vaginalis esterase, putative 0.0072 0.1317 0.246
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0087 0.1644 0.1644
Schistosoma mansoni tar DNA-binding protein 0.0133 0.2676 0.4077
Plasmodium falciparum importin beta, putative 0.0029 0.0348 0.6266
Loa Loa (eye worm) hypothetical protein 0.0072 0.1317 0.1783
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0417 0.0636
Schistosoma mansoni thyroid hormone receptor 0.0137 0.276 0.4206
Loa Loa (eye worm) hypothetical protein 0.0072 0.1317 0.1783
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0066 0.1177 0.1673
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0147 0.2982 0.4544
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0308 0.6562 1
Plasmodium vivax glutathione reductase, putative 0.0038 0.0555 0.4216
Mycobacterium ulcerans beta-lactamase 0.0072 0.1317 1
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.1317 0.246
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0348 0.2642
Onchocerca volvulus 0.0253 0.5352 1
Schistosoma mansoni importin beta-1 0.0029 0.0348 0.053
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0038 0.0555 0.0555
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0026 0.028 0.0398
Echinococcus multilocularis thioredoxin glutathione reductase 0.0039 0.0567 0.0805
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0209 0.4356 0.6544
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.2387 0.346
Plasmodium vivax hypothetical protein, conserved 0.0072 0.1317 1
Echinococcus granulosus lamin 0.0053 0.0896 0.1274
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0226 0.0423
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0 0.5
Echinococcus multilocularis lamin dm0 0.0053 0.0896 0.1274
Mycobacterium tuberculosis Probable hydrolase 0.0072 0.1317 0.1317
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0147 0.2982 0.4239
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0348 0.2642
Mycobacterium tuberculosis Probable esterase LipL 0.0072 0.1317 0.1317
Mycobacterium tuberculosis Probable oxidoreductase 0.0097 0.186 0.186
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0391 0.0556
Brugia malayi RNA, U transporter 1 0.0082 0.1532 0.3283
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0127 0.2533 0.36
Schistosoma mansoni tar DNA-binding protein 0.0133 0.2676 0.4077
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0066 0.1177 0.2522
Echinococcus granulosus beta LACTamase domain containing family member 0.0072 0.1317 0.1872
Onchocerca volvulus 0.0053 0.0896 0.0971
Toxoplasma gondii ABC1 family protein 0.0072 0.1317 1
Mycobacterium ulcerans lipase LipD 0.0072 0.1317 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0072 0.1317 0.2007
Plasmodium vivax thioredoxin reductase, putative 0.0038 0.0555 0.4216
Loa Loa (eye worm) hypothetical protein 0.0143 0.2885 0.4239
Echinococcus granulosus GPCR family 2 0.0066 0.1177 0.1673
Onchocerca volvulus 0.0072 0.1317 0.1823
Brugia malayi intermediate filament protein 0.0053 0.0896 0.192
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0087 0.1644 0.6017
Trichomonas vaginalis ran, putative 0.0021 0.0178 0.0333
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0066 0.1177 0.1673
Leishmania major importin beta-1 subunit, putative 0.0023 0.0226 0.1719
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0147 0.2982 0.639
Onchocerca volvulus 0.0072 0.1317 0.1823
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0209 0.4356 0.9334
Brugia malayi Pre-SET motif family protein 0.0223 0.4667 1
Brugia malayi beta-lactamase family protein 0.0072 0.1317 0.2822
Brugia malayi RNA binding protein 0.0133 0.2676 0.5733
Trichomonas vaginalis penicillin-binding protein, putative 0.0072 0.1317 0.246
Mycobacterium tuberculosis Probable dehydrogenase 0.0087 0.1644 0.1644
Brugia malayi Thioredoxin reductase 0.0038 0.0555 0.119
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0026 0.028 0.0398
Echinococcus multilocularis GPCR, family 2 0.0066 0.1177 0.1673
Brugia malayi Intermediate filament tail domain containing protein 0.0053 0.0896 0.192
Schistosoma mansoni hypothetical protein 0.0066 0.1177 0.1794
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0226 0.0423
Brugia malayi beta-lactamase family protein 0.0072 0.1317 0.2822
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0097 0.186 0.186
Schistosoma mansoni hypothetical protein 0.0066 0.1177 0.1794
Echinococcus granulosus snurportin 1 0.0308 0.6562 0.9328
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0066 0.1177 0.1673
Onchocerca volvulus 0.0072 0.1317 0.1823
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0417 0.0593
Echinococcus multilocularis tumor protein p63 0.0329 0.7035 1
Brugia malayi beta-lactamase 0.0072 0.1317 0.2822
Schistosoma mansoni lamin 0.0053 0.0896 0.1366
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0178 0.3212
Schistosoma mansoni ran 0.0021 0.0178 0.0272
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0147 0.2982 0.4239
Loa Loa (eye worm) hypothetical protein 0.0053 0.0896 0.1125
Brugia malayi glutathione reductase 0.0038 0.0555 0.119
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0348 0.0494
Brugia malayi Ets-domain containing protein 0.0072 0.1306 0.2798
Loa Loa (eye worm) hypothetical protein 0.0025 0.0258 0.0125
Echinococcus multilocularis beta LACTamase domain containing family member 0.0072 0.1317 0.1872
Mycobacterium tuberculosis Conserved protein 0.0072 0.1317 0.1317
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0087 0.1644 0.1644
Echinococcus granulosus tumor protein p63 0.0329 0.7035 1
Plasmodium vivax SET domain protein, putative 0.0032 0.0417 0.3168
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0147 0.2982 0.4239
Echinococcus granulosus lamin dm0 0.0053 0.0896 0.1274
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.1317 0.246
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0072 0.1317 0.2007
Schistosoma mansoni ets-related 0.0218 0.4563 0.6953
Leishmania major GTP-binding protein, putative 0.0021 0.0178 0.1354
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0178 0.1354
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0029 0.0343 0.0259
Onchocerca volvulus 0.0048 0.0778 0.0732
Loa Loa (eye worm) TAR-binding protein 0.0133 0.2676 0.3912
Brugia malayi latrophilin 2 splice variant baaae 0.0143 0.2885 0.6181
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0147 0.2982 0.4544
Brugia malayi Pre-SET motif family protein 0.0032 0.0417 0.0894
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0087 0.1644 0.1644
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0778 0.094
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0178 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0178 0.1354
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0178 0.0253
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0223 0.4667 0.7031
Schistosoma mansoni ran 0.0021 0.0178 0.0272
Loa Loa (eye worm) hypothetical protein 0.0029 0.0348 0.0266
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0178 0.1354
Loa Loa (eye worm) beta-lactamase 0.0072 0.1317 0.1783
Loa Loa (eye worm) hypothetical protein 0.0209 0.4356 0.6544
Schistosoma mansoni tar DNA-binding protein 0.0133 0.2676 0.4077
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0072 0.1317 0.1317
Loa Loa (eye worm) hypothetical protein 0.0072 0.1317 0.1783
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0072 0.1317 0.2822
Schistosoma mansoni hypothetical protein 0.0127 0.2533 0.386
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0072 0.1306 0.1766
Trypanosoma brucei trypanothione reductase 0.0038 0.0555 0.4216
Brugia malayi cytoplasmic intermediate filament protein 0.0029 0.0343 0.0736
Schistosoma mansoni hypothetical protein 0.0066 0.1177 0.1794
Loa Loa (eye worm) hypothetical protein 0.0072 0.1317 0.1783
Brugia malayi Ets-domain containing protein 0.0072 0.1306 0.2798
Loa Loa (eye worm) hypothetical protein 0.0072 0.1317 0.1783
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0072 0.1317 0.1317
Echinococcus granulosus importin subunit beta 1 0.0029 0.0348 0.0494
Leishmania major trypanothione reductase 0.0038 0.0555 0.4216
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0147 0.2982 0.4544
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0087 0.1644 0.1644
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0072 0.1317 1
Onchocerca volvulus 0.0053 0.0896 0.0971
Echinococcus granulosus thioredoxin glutathione reductase 0.0039 0.0567 0.0805
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0226 0.1719
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0.1317 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0137 0.276 0.3923
Plasmodium falciparum glutathione reductase 0.0038 0.0555 1
Brugia malayi Importin beta-1 subunit 0.0029 0.0348 0.0745
Entamoeba histolytica hypothetical protein 0.0023 0.0226 1
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.0555 0.059
Plasmodium vivax importin-beta 2, putative 0.0029 0.0348 0.2642
Mycobacterium tuberculosis Probable reductase 0.0087 0.1644 0.1644
Brugia malayi TAR-binding protein 0.0133 0.2676 0.5733
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0417 0.0636
Mycobacterium ulcerans hypothetical protein 0.0072 0.1317 1
Echinococcus granulosus intermediate filament protein 0.0053 0.0896 0.1274
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0097 0.186 1
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.1317 0.246
Loa Loa (eye worm) fli-1 protein 0.0218 0.4563 0.6868
Loa Loa (eye worm) hypothetical protein 0.0066 0.1177 0.1564
Brugia malayi Latrophilin receptor protein 2 0.0066 0.1177 0.2522
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0127 0.2533 0.36
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0417 0.0636
Echinococcus multilocularis snurportin 1 0.0308 0.6562 0.9328
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0417 0.0593
Mycobacterium tuberculosis Conserved protein 0.0072 0.1317 0.1317
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0178 0.1354

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 (functional) > 5.32 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 5.32 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.1997 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.1997 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 0.2613 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.2613 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0.01235 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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