Detailed information for compound 1057707

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 322.444 | Formula: C21H26N2O
  • H donors: 1 H acceptors: 1 LogP: 5.42 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCC(NCc1coc(n1)c1ccc2c(c1)cccc2)C
  • InChi: 1S/C21H26N2O/c1-3-4-5-8-16(2)22-14-20-15-24-21(23-20)19-12-11-17-9-6-7-10-18(17)13-19/h6-7,9-13,15-16,22H,3-5,8,14H2,1-2H3
  • InChiKey: GNULGUBGWWQRMO-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
Echinococcus multilocularis geminin 0.0171 0.0926 0.3552
Toxoplasma gondii ABC1 family protein 0.0036 0.0163 0.499
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0008 0.0001 0.0007
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0016 0.005 0.2941
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.0058 0.0452
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0465 0.4953
Loa Loa (eye worm) hypothetical protein 0.0464 0.2581 0.2571
Schistosoma mansoni zinc finger protein 0.0019 0.0067 0.0588
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.0106 0.6337
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0013 0.0013
Trichomonas vaginalis esterase, putative 0.0036 0.0163 0.5
Echinococcus granulosus zinc finger protein 0.0019 0.0067 0.0209
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.0465 0.176
Onchocerca volvulus 0.0036 0.0163 0.6955
Schistosoma mansoni hypothetical protein 0.002 0.0073 0.0653
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0097 0.3249
Brugia malayi PHD-finger family protein 0.0025 0.0097 0.0097
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0037 0.0166 0.1307
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0013 0.0013
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0047 0.0222 0.0222
Echinococcus multilocularis muscleblind protein 1 0.0464 0.2581 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0163 0.015
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.0465 0.176
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.0106 0.354
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.0293 0.1088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0465 0.4953
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0013 0.0013
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0163 0.128
Brugia malayi beta-lactamase family protein 0.0036 0.0163 0.0163
Brugia malayi Muscleblind-like protein 0.0464 0.2581 0.2581
Schistosoma mansoni hypothetical protein 0.0048 0.0228 0.2355
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.001 0.0014 0.0107
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0013 0.0013
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.002 0.007 0.4155
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0163 0.128
Loa Loa (eye worm) fatty acid synthase 0.0024 0.0095 0.0082
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0013 0.0013
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0163 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.0106 0.0831
Onchocerca volvulus 0.0048 0.0228 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0163 0.015
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0163 0.1638
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.1774 1 0.5
Schistosoma mansoni bromodomain containing protein 0.0063 0.0313 0.3282
Echinococcus multilocularis zinc finger protein 0.0019 0.0067 0.0209
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.0293 0.1088
Mycobacterium leprae Polyketide synthase Pks13 0.0037 0.0166 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0013 0.0013
Echinococcus multilocularis muscleblind protein 0.0464 0.2581 1
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0697 0.3903 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0163 0.015
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.0053 0.0154
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0697 0.3903 1
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0163 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0045 0.0209 0.9121
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.0088 0.069
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0163 0.031
Loa Loa (eye worm) hypothetical protein 0.0036 0.0163 0.015
Mycobacterium ulcerans thioesterase TesA 0.0021 0.0074 0.2467
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0025 0.0097 0.0097
Brugia malayi steroid hormone receptor 0.001 0.0013 0.0013
Echinococcus granulosus survival motor neuron protein 1 0.0235 0.1287 0.4958
Brugia malayi beta-lactamase family protein 0.0036 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.0017 0.0053 0.004
Mycobacterium ulcerans lipase LipD 0.0036 0.0163 0.5455
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0073 0.006
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0053 0.0433
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0013 0.0013
Loa Loa (eye worm) acyl carrier protein 0.0011 0.0021 0.0008
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0163 0.5455
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0163 0.128
Echinococcus granulosus histone lysine methyltransferase setb 0.0017 0.0053 0.0154
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0021 0.0074 0.4398
Loa Loa (eye worm) hypothetical protein 0.0036 0.0163 0.015
Loa Loa (eye worm) hypothetical protein 0.1774 1 1
Leishmania major hypothetical protein, conserved 0.0036 0.0163 0.031
Brugia malayi beta-lactamase 0.0036 0.0163 0.0163
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0163 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0298 0.111
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0298 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0013 0.0013
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0025 0.0097 0.581
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0163 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0017 0.0053 0.0154
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0163 0.128
Mycobacterium ulcerans polyketide synthase Pks9 0.0016 0.005 0.166
Schistosoma mansoni hypothetical protein 0.0171 0.0926 1
Brugia malayi nuclear hormone receptor 0.001 0.0013 0.0013
Brugia malayi hypothetical protein 0.0235 0.1287 0.1287
Loa Loa (eye worm) hypothetical protein 0.0036 0.0163 0.015
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.0465 0.0465
Loa Loa (eye worm) hypothetical protein 0.0042 0.0197 0.0184
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.0053 0.0154
Onchocerca volvulus 0.0023 0.0088 0.3462
Leishmania major malonyl-coa decarboxylase-like protein 0.0697 0.3903 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0021 0.0074 0.0579
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.0465 0.176
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0298 0.2346
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0163 0.0163
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0298 0.3124
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0298 0.3124
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0053 0.0433
Brugia malayi Bromodomain containing protein 0.0074 0.0379 0.0379
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0163 0.0582
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.002 0.007 0.2332
Brugia malayi Bromodomain containing protein 0.0038 0.0172 0.0172
Brugia malayi ecdysteroid receptor 0.001 0.0013 0.0013
Mycobacterium tuberculosis Conserved protein 0.0036 0.0163 0.128
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0013 0.0013
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.0088 0.0074
Mycobacterium ulcerans hypothetical protein 0.0036 0.0163 0.5455
Brugia malayi nuclear receptor NHR-88 0.001 0.0013 0.0013
Schistosoma mansoni survival motor neuron protein 0.0048 0.0228 0.2355
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.0106 0.6337
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0163 0.9794
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0084 0.0771
Mycobacterium ulcerans beta-lactamase 0.0036 0.0163 0.5455
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0163 0.5455
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0163 0.128
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0106 0.354
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0009 0.0005 0.004
Echinococcus granulosus muscleblind protein 0.0464 0.2581 1
Mycobacterium ulcerans polyketide synthase 0.0026 0.0106 0.354
Onchocerca volvulus 0.0036 0.0163 0.6955
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0013 0.0013
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.0093 0.0728
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0084 0.0274
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0053 0.0433
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.0465 0.0452
Onchocerca volvulus 0.0036 0.0163 0.6955
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0084 0.0274
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0097 0.3249
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0163 0.031
Schistosoma mansoni hypothetical protein 0.0171 0.0926 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0163 0.5
Mycobacterium tuberculosis Conserved protein 0.0036 0.0163 0.128
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0163 0.031
Mycobacterium leprae Probable lipase LipE 0.0036 0.0163 0.9794
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0159 0.0567
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0016 0.005 0.166
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0013 0.0013
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0232 0.1272 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0159 0.0567
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0298 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0355 0.0342
Loa Loa (eye worm) hypothetical protein 0.0235 0.1287 0.1275
Mycobacterium ulcerans polyketide synthase Pks13 0.0037 0.0166 0.5569
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0088 0.0088
Mycobacterium ulcerans polyketide synthase 0.0025 0.0097 0.3249
Echinococcus multilocularis active breakpoint cluster region 0.0199 0.1084 0.417
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0228 0.0228
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0025 0.0097 0.581
Onchocerca volvulus 0.0043 0.0201 0.8716
Mycobacterium ulcerans fatty acid synthase Fas 0.0008 0.0001 0.0031
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0163 0.128
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.0465 0.176
Toxoplasma gondii type I fatty acid synthase, putative 0.0018 0.0057 0.1068
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0298 0.0662
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0097 0.3249
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.0048 0.0741
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0025 0.0097 0.0762
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0465 0.4953
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0056 0.0043
Loa Loa (eye worm) hypothetical protein 0.0014 0.0035 0.0022
Loa Loa (eye worm) hypothetical protein 0.0038 0.0173 0.016
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0013 0.0013
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0298 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0013 0.0013
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.0097 0.0762
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.0106 0.0831
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0163 0.1638
Echinococcus granulosus active breakpoint cluster region 0.0199 0.1084 0.417
Loa Loa (eye worm) beta-lactamase 0.0036 0.0163 0.015
Schistosoma mansoni zinc finger protein 0.0015 0.0043 0.0325
Loa Loa (eye worm) hypothetical protein 0.004 0.0186 0.0173
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0106 0.0831
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.002 0.007 0.2332
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0037 0.0166 0.1307
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0053 0.0433
Loa Loa (eye worm) hypothetical protein 0.0464 0.2581 0.2571
Mycobacterium tuberculosis Conserved protein 0.0036 0.0163 0.128
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0013 0.0013
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.0093 0.0728
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0163 0.0582
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0163 0.128
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0013 0.0013
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0697 0.3903 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0025 0.0097 0.0762
Loa Loa (eye worm) hypothetical protein 0.0042 0.0192 0.0179
Echinococcus multilocularis survival motor neuron protein 1 0.0235 0.1287 0.4958
Mycobacterium ulcerans thioesterase 0.0021 0.0074 0.2467
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.0106 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.0071 0.0562
Schistosoma mansoni hypothetical protein 0.0015 0.0043 0.0325
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.0106 0.2879
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0298 0.111
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.0037 0.0287
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.0097 0.3249
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0013 0.0013
Echinococcus granulosus geminin 0.0171 0.0926 0.3552
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0298 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0163 0.015
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0163 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.09 ug/ml DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro ChEMBL. No reference
IC50 = 5.65 ug/ml DNDI: Cytotoxicity against L929 mouse fibroblasts, 72 hour. ChEMBL. No reference
IC50 = 17 ug/ml DNDI: Cytotoxicity against L929 mouse fibroblasts, CYTO-SP, 24 hour ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23
Trypanosoma brucei gambiense
Trypanosoma brucei ChEMBL23

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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