Detailed information for compound 29438

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 288.79 | Formula: C14H23ClNO3-
  • H donors: 2 H acceptors: 1 LogP: 3.47 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCNCc1cc(OC)c(c(c1)OC)O.[Cl-]
  • InChi: 1S/C14H23NO3.ClH/c1-4-5-6-7-15-10-11-8-12(17-2)14(16)13(9-11)18-3;/h8-9,15-16H,4-7,10H2,1-3H3;1H/p-1
  • InChiKey: OFTICELHGXOKDL-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
Loa Loa (eye worm) hypothetical protein 0.0012 0.0021 0.0036
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0177 0.0598
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0177 1
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0023 0.011 0.6208
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0021 0.0036
Brugia malayi 6-phosphofructokinase 0.0109 0.082 0.1619
Loa Loa (eye worm) hypothetical protein 0.0012 0.0021 0.0036
Loa Loa (eye worm) hypothetical protein 0.002 0.0087 0.017
Entamoeba histolytica recQ family helicase, putative 0.0019 0.008 0.098
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0023 0.011 0.3496
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0366 0.1319
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0019 0.0082 0.0966
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.082 1
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0019 0.008 0.0228
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0023 0.011 0.6208
Loa Loa (eye worm) hypothetical protein 0.002 0.0087 0.017
Loa Loa (eye worm) hypothetical protein 0.002 0.0087 0.017
Leishmania major cytochrome p450-like protein 0.0019 0.0082 0.0022
Loa Loa (eye worm) hypothetical protein 0.0012 0.0021 0.0036
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0023 0.011 0.0181
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.00000000013117
Schistosoma mansoni cytochrome P450 0.0019 0.0082 0.0079
Brugia malayi Importin beta-1 subunit 0.0031 0.0177 0.0317
Brugia malayi cytochrome P450 0.0019 0.0082 0.0124
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0021 0.0018
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.0165 0.9321
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0029 0.0165 0.1146
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0165 0.1146
Toxoplasma gondii phosphofructokinase PFKII 0.0029 0.0165 0.9321
Loa Loa (eye worm) matrixin family protein 0.0044 0.0288 0.0575
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0073 0.0521 0.1913
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.082 1
Loa Loa (eye worm) RecQ helicase 0.0019 0.008 0.0156
Toxoplasma gondii 6-phosphofructokinase 0.0029 0.0165 0.9321
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0613 0.4957 1
Loa Loa (eye worm) phosphofructokinase 0.0109 0.082 0.1649
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0019 0.0082 0.0966
Loa Loa (eye worm) matrixin family protein 0.0048 0.0321 0.0642
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0021 0.0018
Loa Loa (eye worm) matrix metalloproteinase 0.002 0.0087 0.017
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.0165 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.006 0.0419 0.0839
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0029 0.0165 0.9321
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.011 0.1309
Entamoeba histolytica recQ family DNA helicase 0.001 0.0003 0.0037
Onchocerca volvulus Matrilysin homolog 0.002 0.0087 0.2496
Mycobacterium leprae PROBABLE HYDROLASE 0.0024 0.0123 0.0561
Onchocerca volvulus 0.0028 0.0156 0.5071
Echinococcus multilocularis snurportin 1 0.033 0.2638 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0366 0.1319
Schistosoma mansoni hypothetical protein 0.0028 0.0156 0.0153
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0021 0.0018
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0109 0.082 1
Schistosoma mansoni coup transcription factor 0.0012 0.0021 0.0018
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.008 0.4535
Brugia malayi Hemopexin family protein 0.0028 0.0156 0.0275
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0021 0.0036
Onchocerca volvulus Matrix metalloproteinase homolog 0.0044 0.0288 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.002 0.0087 0.0084
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0082 0.0159
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0021 0.0018
Echinococcus granulosus GTP binding nuclear protein Ran 0.0023 0.011 0.0341
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0129 0.1542
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0129 0.0658
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0019 0.008 0.0228
Loa Loa (eye worm) hypothetical protein 0.0019 0.008 0.0156
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0177 0.1309
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.0366 0.0733
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0109 0.082 1
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.082 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0177 0.1309
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0023 0.011 0.0216
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0.0165 0.8757
Leishmania major GTP-binding protein, putative 0.0023 0.011 0.0401
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0024 0.0123 0.0208
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0003 0.0173
Echinococcus granulosus cytochrome P450 2K1 0.0019 0.0082 0.0234
Loa Loa (eye worm) cytochrome P450 0.0019 0.0082 0.0159
Echinococcus granulosus bloom syndrome protein 0.0019 0.008 0.0228
Loa Loa (eye worm) hypothetical protein 0.0012 0.0021 0.0036
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0021 0.0018
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0029 0.0165 0.1984
Mycobacterium ulcerans 6-phosphofructokinase 0.0109 0.082 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0109 0.082 0.1649
Schistosoma mansoni DNA helicase recq5 0.0019 0.008 0.0077
Brugia malayi Cytochrome P450 family protein 0.0019 0.0082 0.0124
Loa Loa (eye worm) hypothetical protein 0.0024 0.0123 0.0243
Leishmania major importin beta-1 subunit, putative 0.0025 0.0129 0.0658
Loa Loa (eye worm) hypothetical protein 0.0012 0.0021 0.0036
Brugia malayi Matrixin family protein 0.002 0.0087 0.0135
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0021 0.0018
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0029 0.0165 0.2014
Echinococcus granulosus snurportin 1 0.033 0.2638 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0048 0.0314 0.0311
Schistosoma mansoni polycystin 1-related 0.0062 0.0432 0.0429
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.082 1
Echinococcus granulosus importin subunit beta 1 0.0031 0.0177 0.0598
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0082 0.0966
Brugia malayi RNA, U transporter 1 0.0088 0.0646 0.1267
Brugia malayi Angiotensin-converting enzyme family protein 0.0613 0.4957 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0019 0.0082 0.0022
Schistosoma mansoni importin beta-1 0.0031 0.0177 0.0174
Brugia malayi 6-phosphofructokinase 0.0109 0.082 0.1619
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.011 0.1309
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0021 0.0018
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0023 0.011 0.3061
Schistosoma mansoni ran 0.0023 0.011 0.0107
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0109 0.082 1
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0.0165 0.8757
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0021 0.0018
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0021 0.0018
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0019 0.008 0.0156
Echinococcus granulosus 6 phosphofructokinase 0.0109 0.082 0.3053
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0023 0.011 0.0401
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0129 0.0658
Schistosoma mansoni hypothetical protein 0.0019 0.0082 0.0079
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0366 0.0363
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0223 0.1755 0.1752
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0021 0.0036
Loa Loa (eye worm) CYP4Cod1 0.0019 0.0082 0.0159
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0109 0.082 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0366 0.0363
Schistosoma mansoni DNA helicase recq1 0.0019 0.008 0.0077
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.0705 0.5715 0.5
Brugia malayi Matrixin family protein 0.0048 0.0321 0.0608
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0021 0.0036
Brugia malayi Matrixin family protein 0.002 0.0087 0.0135
Loa Loa (eye worm) hypothetical protein 0.0012 0.0021 0.0036
Loa Loa (eye worm) 6-phosphofructokinase 0.0109 0.082 0.1649
Leishmania major cytochrome p450-like protein 0.0019 0.0082 0.0022
Echinococcus multilocularis 0.0019 0.0082 0.0234
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0082 0.0159
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0165 0.1146
Schistosoma mansoni hypothetical protein 0.033 0.2638 0.2636
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0366 0.1319
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.033 0.2638 0.532
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0023 0.011 0.0341
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0073 0.0521 0.1913
Echinococcus multilocularis 6 phosphofructokinase 0.0109 0.082 0.3053
Echinococcus multilocularis bloom syndrome protein 0.0019 0.008 0.0228
Trichomonas vaginalis ran, putative 0.0023 0.011 0.0401
Leishmania major cytochrome p450-like protein 0.0019 0.0082 0.0022
Onchocerca volvulus 0.002 0.0087 0.2496
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0019 0.008 0.0121
Loa Loa (eye worm) hypothetical protein 0.0031 0.0177 0.0351
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0019 0.008 0.0228
Schistosoma mansoni 6-phosphofructokinase 0.0109 0.082 0.0817
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0019 0.0082 0.0966
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.0366 0.07
Entamoeba histolytica Ran family GTPase 0.0023 0.011 0.1341
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0021 0.0018
Brugia malayi phosphofructokinase 0.0109 0.082 0.1619
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.082 1
Plasmodium falciparum importin beta, putative 0.0031 0.0177 1
Entamoeba histolytica hypothetical protein 0.0025 0.0129 0.1574
Mycobacterium ulcerans hydrolase 0.0024 0.0123 0.0561
Brugia malayi Cytochrome P450 family protein 0.0019 0.0082 0.0124
Onchocerca volvulus Matrilysin homolog 0.0044 0.0288 1
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0029 0.0165 1
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0021 0.0036
Loa Loa (eye worm) hypothetical protein 0.0012 0.0021 0.0036
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0021 0.0036
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0003 0.0173
Brugia malayi Matrixin family protein 0.002 0.0087 0.0135
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0165 0.1146
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0021 0.0036
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0019 0.008 0.0121
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0366 0.1319
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0019 0.008 0.0228
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0129 0.0658
Toxoplasma gondii cytochrome p450 superfamily protein 0.0019 0.0082 0.4625
Schistosoma mansoni ran 0.0023 0.011 0.0107
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.082 1
Brugia malayi Cytochrome P450 family protein 0.006 0.0419 0.0806
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.008 0.0946
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.008 0.4535
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0021 0.0018
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.0165 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0021 0.0036
Brugia malayi Matrixin family protein 0.002 0.0087 0.0135
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.082 1
Brugia malayi Cytochrome P450 family protein 0.0019 0.0082 0.0124
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0366 0.0363
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0019 0.0082 0.0022
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.0165 0.9321
Leishmania major ATP-dependent phosphofructokinase 0.0109 0.082 1
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0165 0.1146
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0165 0.1146
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0109 0.082 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0024 0.0123 0.0561
Brugia malayi Bloom's syndrome protein homolog 0.0019 0.008 0.0121
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0165 0.1146
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0021 0.0036
Plasmodium vivax importin-beta 2, putative 0.0031 0.0177 1
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0082 0.0966
Schistosoma mansoni 6-phosphofructokinase 0.0109 0.082 0.0817
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0021 0.0018
Trypanosoma brucei cytochrome P450, putative 0.0019 0.0082 0.0022

Activities

Activity type Activity value Assay description Source Reference
Cell viability (functional) = 29 % Percent viability of rat hippocampal neurons exposed to hydrogen peroxide (50 microM) in the presence of the test agent (5 microM) ChEMBL. 8487263
ED20 (functional) 0 mg kg-1 Hypotensive effect in anesthetized normotensive rat expressed as effective dose; No effect ChEMBL. 8487263
Inhibition (functional) = 61.6 % Percent inhibition of 2,2'-azobis(2-amidinopropane)dihydrochloride induced decay of (R)-phycoerythrin fluorescence emission ChEMBL. 8487263
MIC (functional) > 100 uM Inhibition of iron-dependent peroxidation of rabbit vesicular membrane lipids (minimum test concentration that gave greater than 50% inhibition). ChEMBL. 8487263

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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