Detailed information for compound 605901

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.642 | Formula: C28H39N5O
  • H donors: 3 H acceptors: 3 LogP: 7.04 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cnc(nc1NCC1CCCCC1)NCCC1=CCCCC1)NCCc1ccccc1
  • InChi: 1S/C28H39N5O/c34-27(29-18-16-22-10-4-1-5-11-22)25-21-32-28(30-19-17-23-12-6-2-7-13-23)33-26(25)31-20-24-14-8-3-9-15-24/h1,4-5,10-12,21,24H,2-3,6-9,13-20H2,(H,29,34)(H2,30,31,32,33)
  • InChiKey: UUFUXZYVTDYYGQ-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
Schistosoma mansoni thyroid hormone receptor 0.0147 0.4035 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.071 0.0998
Giardia lamblia NADH oxidase lateral transfer candidate 0.0014 0 0.5
Mycobacterium tuberculosis Probable reductase 0.0093 0.2403 0.3505
Loa Loa (eye worm) hypothetical protein 0.0037 0.071 0.0934
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.052 0.129
Mycobacterium ulcerans hypothetical protein 0.0037 0.071 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0093 0.2403 0.3505
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0088 0.0088
Loa Loa (eye worm) hypothetical protein 0.0049 0.1059 0.1424
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.071 0.8746
Schistosoma mansoni smad1 5 8 and 0.0017 0.0088 0.0218
Schistosoma mansoni tar DNA-binding protein 0.0129 0.3503 0.8682
Entamoeba histolytica hypothetical protein 0.0038 0.0721 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.052 0.052
Schistosoma mansoni hypothetical protein 0.0049 0.1059 0.2626
Echinococcus granulosus thioredoxin glutathione reductase 0.0041 0.0828 0.0828
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.071 0.8746
Loa Loa (eye worm) TAR-binding protein 0.0129 0.3503 0.4851
Plasmodium vivax hypothetical protein, conserved 0.0037 0.071 0.8746
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0096 0.2484 0.3462
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.2484 0.2484
Plasmodium falciparum glutathione reductase 0.0041 0.0812 1
Onchocerca volvulus 0.0037 0.071 0.0383
Onchocerca volvulus 0.0037 0.071 0.0383
Loa Loa (eye worm) hypothetical protein 0.0029 0.0439 0.0554
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.1059 0.1059
Treponema pallidum NADH oxidase 0.0014 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.2484 0.2484
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0093 0.2403 0.3505
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.052 0.129
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.1059 0.1059
Schistosoma mansoni cellular tumor antigen P53 0.005 0.1096 0.2717
Echinococcus multilocularis musashi 0.0029 0.0455 0.0455
Toxoplasma gondii ABC1 family protein 0.0037 0.071 0.8746
Mycobacterium tuberculosis Conserved protein 0.0037 0.071 0.1036
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.0044 0.0061
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.052 0.129
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0155 0.4278 0.5938
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0103 0.2719 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0088 0.0088
Echinococcus granulosus tar DNA binding protein 0.0129 0.3503 0.3503
Trypanosoma cruzi trypanothione reductase, putative 0.0041 0.0812 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.071 0.1759
Loa Loa (eye worm) RNA binding protein 0.0129 0.3503 0.4851
Mycobacterium tuberculosis Probable oxidoreductase 0.0103 0.2719 0.3967
Echinococcus multilocularis Smad4 0.0017 0.0088 0.0088
Schistosoma mansoni hypothetical protein 0.0049 0.1059 0.2626
Brugia malayi Pre-SET motif family protein 0.0218 0.6198 0.8639
Schistosoma mansoni smad1 5 8 and 0.0017 0.0088 0.0218
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0088 0.0061
Brugia malayi Smad1 0.0017 0.0088 0.0122
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0485 0.0485
Brugia malayi Pre-SET motif family protein 0.0031 0.052 0.0725
Loa Loa (eye worm) MH2 domain-containing protein 0.025 0.7175 1
Echinococcus multilocularis lamin dm0 0.0029 0.0455 0.0455
Trypanosoma brucei trypanothione reductase 0.0041 0.0812 1
Loa Loa (eye worm) thioredoxin reductase 0.0041 0.0812 0.1077
Trichomonas vaginalis esterase, putative 0.0037 0.071 0.0998
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.1059 0.1424
Schistosoma mansoni tar DNA-binding protein 0.0129 0.3503 0.8682
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.071 0.071
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.2484 0.6157
Entamoeba histolytica hypothetical protein 0.0038 0.0721 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0239 0.6854 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0093 0.2403 0.3505
Schistosoma mansoni tar DNA-binding protein 0.0129 0.3503 0.8682
Schistosoma mansoni tar DNA-binding protein 0.0129 0.3503 0.8682
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.1059 0.1477
Onchocerca volvulus 0.0037 0.071 0.0383
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0455 0.0634
Mycobacterium ulcerans lipase LipD 0.0037 0.071 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0147 0.4035 0.4035
Loa Loa (eye worm) hypothetical protein 0.0031 0.052 0.0668
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0455 0.0577
Loa Loa (eye worm) hypothetical protein 0.0106 0.2788 0.3849
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0088 0.0061
Schistosoma mansoni smad1 5 8 and 0.0017 0.0088 0.0218
Toxoplasma gondii thioredoxin reductase 0.0041 0.0812 1
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.071 0.1036
Loa Loa (eye worm) glutathione reductase 0.0041 0.0812 0.1077
Echinococcus granulosus smad 0.0017 0.0088 0.0088
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0093 0.2403 0.3505
Brugia malayi beta-lactamase 0.0037 0.071 0.0989
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0136 0.3703 0.3703
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0721 0.0721
Schistosoma mansoni Smad4 0.0017 0.0088 0.0218
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.2484 0.6157
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.071 0.0998
Schistosoma mansoni intermediate filament proteins 0.0029 0.0455 0.1128
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0103 0.2719 0.3967
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.071 0.071
Brugia malayi beta-lactamase family protein 0.0037 0.071 0.0989
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.071 0.1036
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0721 0.0721
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.2484 0.2484
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.071 0.8746
Brugia malayi intermediate filament protein 0.0029 0.0455 0.0634
Brugia malayi Thioredoxin reductase 0.0041 0.0812 0.1131
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.071 0.1036
Trichomonas vaginalis set domain proteins, putative 0.0248 0.7114 1
Schistosoma mansoni hypothetical protein 0.0038 0.0721 0.1786
Echinococcus multilocularis tar DNA binding protein 0.0129 0.3503 0.3503
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0455 0.0577
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0088 0.0088
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.1059 0.1059
Schistosoma mansoni hypothetical protein 0.0106 0.2788 0.6911
Echinococcus multilocularis lamin 0.0029 0.0455 0.0455
Plasmodium falciparum thioredoxin reductase 0.0041 0.0812 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.071 0.1759
Onchocerca volvulus 0.0031 0.052 0.0098
Schistosoma mansoni smad 0.0017 0.0088 0.0218
Loa Loa (eye worm) hypothetical protein 0.0037 0.071 0.0934
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.2484 0.2484
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.071 0.0998
Echinococcus multilocularis thioredoxin glutathione reductase 0.0041 0.0828 0.0828
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0093 0.2403 0.8426
Brugia malayi Calcitonin receptor-like protein seb-1 0.0155 0.4278 0.5963
Schistosoma mansoni lamin 0.0029 0.0455 0.1128
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.071 0.1036
Brugia malayi MH2 domain containing protein 0.0017 0.0088 0.0122
Onchocerca volvulus 0.0248 0.7114 1
Brugia malayi MH1 domain containing protein 0.0017 0.0088 0.0122
Brugia malayi Latrophilin receptor protein 2 0.0049 0.1059 0.1477
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0136 0.3703 0.3703
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0155 0.4278 0.5963
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0096 0.2484 0.3422
Echinococcus granulosus GPCR family 2 0.0049 0.1059 0.1059
Echinococcus granulosus lamin dm0 0.0029 0.0455 0.0455
Loa Loa (eye worm) Smad1 0.0017 0.0088 0.0061
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.071 0.1036
Brugia malayi latrophilin 2 splice variant baaae 0.0106 0.2788 0.3886
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.071 1
Echinococcus multilocularis GPCR, family 2 0.0049 0.1059 0.1059
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0721 0.1786
Brugia malayi glutathione reductase 0.0041 0.0812 0.1131
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.071 0.0934
Plasmodium vivax glutathione reductase, putative 0.0041 0.0812 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.071 0.1036
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0014 0 0.5
Schistosoma mansoni lamin 0.0029 0.0455 0.1128
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0088 0.0218
Schistosoma mansoni hypothetical protein 0.0136 0.3703 0.9178
Plasmodium vivax thioredoxin reductase, putative 0.0041 0.0812 1
Schistosoma mansoni hypothetical protein 0.0049 0.1059 0.2626
Mycobacterium tuberculosis Conserved protein 0.0037 0.071 0.1036
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.052 0.052
Echinococcus granulosus lamin 0.0029 0.0455 0.0455
Echinococcus granulosus Smad4 0.0017 0.0088 0.0088
Loa Loa (eye worm) beta-lactamase 0.0037 0.071 0.0934
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.071 0.0998
Leishmania major hypothetical protein, conserved 0.0037 0.071 0.8746
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.071 0.1036
Brugia malayi RNA binding protein 0.0129 0.3503 0.4882
Brugia malayi MH1 domain containing protein 0.0017 0.0088 0.0122
Schistosoma mansoni tar DNA-binding protein 0.0129 0.3503 0.8682
Plasmodium vivax SET domain protein, putative 0.0031 0.052 0.6411
Leishmania major trypanothione reductase 0.0041 0.0812 1
Entamoeba histolytica hypothetical protein 0.0038 0.0721 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0014 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.071 0.0998
Loa Loa (eye worm) transcription factor SMAD2 0.025 0.7175 1
Schistosoma mansoni hypothetical protein 0.0049 0.1059 0.2626
Brugia malayi RNA recognition motif domain containing protein 0.0129 0.3503 0.4882
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0129 0.3503 0.4851
Loa Loa (eye worm) hypothetical protein 0.0155 0.4278 0.5938
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.071 1
Echinococcus multilocularis smad 0.0017 0.0088 0.0088
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.052 0.6411
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.2484 0.6157
Loa Loa (eye worm) hypothetical protein 0.005 0.1096 0.1476
Loa Loa (eye worm) hypothetical protein 0.0029 0.0455 0.0577
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.052 0.052
Brugia malayi TAR-binding protein 0.0129 0.3503 0.4882
Loa Loa (eye worm) hypothetical protein 0.0037 0.071 0.0934
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.052 0.129
Onchocerca volvulus 0.005 0.1096 0.0963
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0014 0 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.071 0.0989
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0041 0.0812 0.1184
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.1059 0.1059
Echinococcus granulosus intermediate filament protein 0.0029 0.0455 0.0455
Brugia malayi MH2 domain containing protein 0.0017 0.0088 0.0122
Brugia malayi beta-lactamase family protein 0.0037 0.071 0.0989
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0218 0.6198 0.863
Schistosoma mansoni thyroid hormone receptor 0.0147 0.4035 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0103 0.2719 0.3967
Entamoeba histolytica hypothetical protein 0.0038 0.0721 0.5
Brugia malayi hypothetical protein 0.0038 0.0721 0.1005
Mycobacterium tuberculosis Probable dehydrogenase 0.0093 0.2403 0.3505
Brugia malayi MH2 domain containing protein 0.025 0.7175 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.071 0.0934
Loa Loa (eye worm) hypothetical protein 0.0037 0.071 0.0934
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.071 0.1036
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0088 0.0088
Echinococcus multilocularis tumor protein p63 0.0343 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.071 0.0934
Mycobacterium ulcerans beta-lactamase 0.0037 0.071 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 10 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 10 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.395 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.395 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 0.436 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.436 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0.03846 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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