Detailed information for compound 449398

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.818 | Formula: C18H21ClNO2-
  • H donors: 1 H acceptors: 0 LogP: 5.06 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC1CCc2c(C1)cc(cc2)OC.[Cl-]
  • InChi: 1S/C18H21NO2.ClH/c1-20-17-9-6-15(7-10-17)19-16-5-3-13-4-8-18(21-2)12-14(13)11-16;/h4,6-10,12,16,19H,3,5,11H2,1-2H3;1H/p-1
  • InChiKey: DDGJYFVHWNXJFE-UHFFFAOYSA-M  


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 GPCR, family 2 0.0033 0.0426 0.0416
Brugia malayi beta-lactamase 0.0037 0.0511 0.1105
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0511 0.091
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.073 0.072
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.073 0.1702
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0715 1
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0511 0.0946
Schistosoma mansoni lamin 0.0028 0.0314 0.087
Mycobacterium ulcerans lipase LipD 0.0037 0.0511 1
Echinococcus granulosus GPCR family 2 0.0033 0.0426 0.0416
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0511 0.0946
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0107 0.1981 0.4099
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0314 0.0733
Leishmania major trypanothione reductase 0.0047 0.0715 1
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0572 0.7775
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0511 0.091
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.007 0.0066
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.2343 0.5465
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0042 0.0098
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0511 0.091
Echinococcus granulosus neuropeptide receptor A26 0.0488 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0511 0.6831
Schistosoma mansoni tar DNA-binding protein 0.0133 0.2532 0.877
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0107 0.1981 0.4099
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0072 0.1251 0.1242
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0511 0.0946
Loa Loa (eye worm) hypothetical protein 0.0013 0.0011 0.0025
Mycobacterium tuberculosis Conserved protein 0.0037 0.0511 0.0946
Toxoplasma gondii ABC1 family protein 0.0037 0.0511 0.6831
Schistosoma mansoni hypothetical protein 0.0033 0.0426 0.1268
Loa Loa (eye worm) hypothetical protein 0.0037 0.0511 0.1192
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0511 0.0946
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0511 0.1192
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0382 0.0371
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0119 0.2232 0.4638
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0511 0.091
Mycobacterium tuberculosis Probable reductase 0.0107 0.1981 0.4099
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.007 0.0059
Loa Loa (eye worm) RNA binding protein 0.0133 0.2532 0.5908
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0357 0.0347
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0382 0.4828
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0119 0.2232 1
Mycobacterium ulcerans hypothetical protein 0.0037 0.0511 1
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0511 1
Mycobacterium ulcerans beta-lactamase 0.0037 0.0511 1
Brugia malayi intermediate filament protein 0.0028 0.0314 0.0642
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0382 0.0371
Loa Loa (eye worm) TAR-binding protein 0.0133 0.2532 0.5908
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0044 0.0649 0.1194
Brugia malayi Thioredoxin reductase 0.0047 0.0715 0.1587
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0238 0.4732 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0426 0.0416
Schistosoma mansoni hypothetical protein 0.0072 0.1236 0.4155
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.1236 0.2814
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0382 0.111
Schistosoma mansoni tar DNA-binding protein 0.0133 0.2532 0.877
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.2532 0.5908
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0511 0.0946
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0382 0.111
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0715 1
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.2343 0.5465
Loa Loa (eye worm) acetyltransferase 0.0149 0.2859 0.667
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0511 0.0946
Onchocerca volvulus 0.0037 0.0511 0.0427
Entamoeba histolytica hypothetical protein 0.0072 0.1251 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0304 0.0708
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0382 0.111
Trypanosoma brucei trypanothione reductase 0.0047 0.0715 1
Schistosoma mansoni intermediate filament proteins 0.0028 0.0314 0.087
Loa Loa (eye worm) glutathione reductase 0.0047 0.0715 0.1669
Echinococcus multilocularis neuropeptide receptor A26 0.0488 1 1
Brugia malayi beta-lactamase family protein 0.0037 0.0511 0.1105
Loa Loa (eye worm) hypothetical protein 0.0028 0.0314 0.0733
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0105 0.1935 0.446
Treponema pallidum NADH oxidase 0.0016 0.007 0.5
Echinococcus granulosus lamin dm0 0.0028 0.0314 0.0304
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.2532 0.5867
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.007 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0314 0.0733
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0511 0.157
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.073 0.235
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0044 0.0649 0.8964
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.073 0.235
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0044 0.0649 0.8964
Brugia malayi MH2 domain containing protein 0.0124 0.2343 0.5421
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0511 0.091
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0511 0.6831
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0426 0.0416
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0511 0.6831
Trichomonas vaginalis set domain proteins, putative 0.0246 0.4916 1
Brugia malayi TAR-binding protein 0.0133 0.2532 0.5867
Mycobacterium tuberculosis Probable dehydrogenase 0.0107 0.1981 0.4099
Brugia malayi acetyltransferase, GNAT family protein 0.0149 0.2859 0.6637
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0511 0.157
Loa Loa (eye worm) hypothetical protein 0.0031 0.0382 0.089
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0105 0.1935 0.4514
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0119 0.2232 0.4638
Onchocerca volvulus 0.0037 0.0511 0.0427
Plasmodium vivax glutathione reductase, putative 0.0047 0.0715 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.007 0.0059
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0426 0.0905
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0511 0.0946
Brugia malayi Pre-SET motif family protein 0.0216 0.4287 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0382 0.0371
Plasmodium vivax SET domain protein, putative 0.0031 0.0382 0.4828
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0511 0.6831
Mycobacterium tuberculosis Probable oxidoreductase 0.0119 0.2232 0.4638
Loa Loa (eye worm) hypothetical protein 0.0072 0.1236 0.2885
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0149 0.2859 0.9934
Onchocerca volvulus 0.0246 0.4916 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0072 0.1251 0.1242
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0511 0.0501
Onchocerca volvulus 0.0037 0.0511 0.0427
Trichomonas vaginalis bromodomain-containing protein, putative 0.0044 0.0649 0.1194
Toxoplasma gondii thioredoxin reductase 0.0047 0.0715 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0105 0.1935 0.446
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0715 0.1669
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0511 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.1935 0.4514
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.073 0.162
Onchocerca volvulus 0.0031 0.0382 0.0146
Loa Loa (eye worm) hypothetical protein 0.0037 0.0511 0.1192
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.0649 0.8964
Entamoeba histolytica hypothetical protein 0.0072 0.1251 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.073 0.072
Schistosoma mansoni lamin 0.0028 0.0314 0.087
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0107 0.1981 0.8539
Leishmania major hypothetical protein, conserved 0.0037 0.0511 0.6831
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0426 0.0416
Brugia malayi glutathione reductase 0.0047 0.0715 0.1587
Loa Loa (eye worm) beta-lactamase 0.0037 0.0511 0.1192
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0107 0.1981 0.4099
Loa Loa (eye worm) hypothetical protein 0.0037 0.0511 0.1192
Echinococcus multilocularis musashi 0.0028 0.0314 0.0304
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.073 0.072
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0572 1
Echinococcus multilocularis lamin dm0 0.0028 0.0314 0.0304
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0511 0.0501
Echinococcus multilocularis lamin 0.0028 0.0314 0.0304
Brugia malayi beta-lactamase family protein 0.0037 0.0511 0.1105
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0426 0.0905
Schistosoma mansoni hypothetical protein 0.0033 0.0426 0.1268
Plasmodium falciparum glutathione reductase 0.0047 0.0715 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0511 0.1192
Echinococcus granulosus intermediate filament protein 0.0028 0.0314 0.0304
Echinococcus granulosus tar DNA binding protein 0.0133 0.2532 0.2524
Mycobacterium tuberculosis Conserved protein 0.0037 0.0511 0.0946
Plasmodium falciparum thioredoxin reductase 0.0047 0.0715 1
Schistosoma mansoni transcription factor LCR-F1 0.0072 0.1251 0.4207
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.0715 0.1385
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0426 0.0416
Loa Loa (eye worm) hypothetical protein 0.0033 0.0426 0.0994
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.007 0.5
Trichomonas vaginalis esterase, putative 0.0037 0.0511 0.091
Echinococcus multilocularis tar DNA binding protein 0.0133 0.2532 0.2524
Schistosoma mansoni hypothetical protein 0.0033 0.0426 0.1268
Echinococcus multilocularis neuropeptide s receptor 0.0488 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.073 0.235
Brugia malayi hypothetical protein 0.0072 0.1251 0.2849
Loa Loa (eye worm) hypothetical protein 0.0037 0.0511 0.1192
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0426 0.0994
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0314 0.0642
Entamoeba histolytica hypothetical protein 0.0072 0.1251 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.2532 0.877
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0216 0.4287 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0107 0.1981 0.4099
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.073 0.072
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0715 0.0705
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.007 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0715 0.0705
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0149 0.2859 0.2851
Schistosoma mansoni tar DNA-binding protein 0.0133 0.2532 0.877
Mycobacterium tuberculosis Conserved protein 0.0037 0.0511 0.0946
Echinococcus granulosus histone acetyltransferase KAT2B 0.0044 0.0649 0.0638
Loa Loa (eye worm) hypothetical protein 0.0037 0.0511 0.1192
Echinococcus granulosus histone acetyltransferase KAT2B 0.0144 0.2771 0.2764
Schistosoma mansoni hypothetical protein 0.0033 0.0426 0.1268
Brugia malayi Pre-SET motif family protein 0.0031 0.0382 0.08
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0382 0.111
Entamoeba histolytica hypothetical protein 0.0072 0.1251 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0511 0.1105
Schistosoma mansoni hypothetical protein 0.0072 0.1251 0.4207
Echinococcus granulosus lamin 0.0028 0.0314 0.0304
Brugia malayi RNA binding protein 0.0133 0.2532 0.5867
Schistosoma mansoni tar DNA-binding protein 0.0133 0.2532 0.877

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.5 umol/L Antifungal activity against Trichophyton rubrum ChEMBL. 17900179
MIC (functional) = 16 umol/L Antifungal activity against Microsporum gypseum ChEMBL. 17900179
MIC (functional) > 64 umol/L Antifungal activity against Candida albicans after 24 hrs ChEMBL. 17900179
MIC (functional) > 64 umol/L Antifungal activity against Candida parapsilosis after 24 hrs ChEMBL. 17900179
MIC (functional) > 64 umol/L Antifungal activity against Cryptococcus neoformans after 72 hrs ChEMBL. 17900179
MIC (functional) = 64 umol/L Antifungal activity against Fonsecaea compacta ChEMBL. 17900179
MIC (functional) > 64 umol/L Antifungal activity against Aspergillus fumigatus ChEMBL. 17900179

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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