Detailed information for compound 1520175

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.541 | Formula: C24H35NO
  • H donors: 0 H acceptors: 1 LogP: 8.19 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCC/C=C/c1cc(=O)c2c(n1CCCC)cccc2
  • InChi: 1S/C24H35NO/c1-3-5-7-8-9-10-11-12-13-16-21-20-24(26)22-17-14-15-18-23(22)25(21)19-6-4-2/h13-18,20H,3-12,19H2,1-2H3/b16-13+
  • InChiKey: WTRMLYQAWRJTOI-DTQAZKPQSA-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
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0088 0.1505
Echinococcus granulosus survival motor neuron protein 1 0.0255 0.3085 0.4906
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0051 0.0112
Mycobacterium tuberculosis Carboxylesterase LipT 0.0048 0.0417 1
Onchocerca volvulus 0.0048 0.0417 0.2647
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0282 0.6317
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0242 0.0309
Brugia malayi Cytochrome P450 family protein 0.0039 0.0293 0.07
Loa Loa (eye worm) carboxylesterase 0.0048 0.0417 0.1159
Echinococcus multilocularis neuroligin 0.0048 0.0417 0.0368
Schistosoma mansoni hypothetical protein 0.004 0.0302 0.0726
Schistosoma mansoni hypothetical protein 0.0052 0.0461 0.1188
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0048 0.0417 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0088 0.5
Echinococcus multilocularis neutral alpha glucosidase AB 0.0038 0.0282 0.0232
Onchocerca volvulus Huntingtin homolog 0.0119 0.1332 1
Schistosoma mansoni hypothetical protein 0.004 0.0302 0.0726
Loa Loa (eye worm) hypothetical protein 0.0048 0.0417 0.1159
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0048 0.0417 0.0591
Echinococcus multilocularis BC026374 protein (S09 family) 0.0048 0.0417 0.0368
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0012 0.5
Loa Loa (eye worm) hypothetical protein 0.0287 0.3505 1
Echinococcus multilocularis carboxylesterase 5A 0.0287 0.3505 0.3472
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0088 0.1864
Loa Loa (eye worm) CYP4Cod1 0.0039 0.0293 0.0804
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0088 0.0105
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0287 0.3505 1
Leishmania major cytochrome p450-like protein 0.0039 0.0293 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0461 0.1188
Loa Loa (eye worm) cytochrome P450 family protein 0.0039 0.0293 0.0804
Brugia malayi Carboxylesterase family protein 0.0048 0.0417 0.1059
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0427 0.0377
Loa Loa (eye worm) acetylcholinesterase 1 0.0287 0.3505 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0048 0.0417 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.1332 0.3778
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0088 0.0372
Loa Loa (eye worm) hypothetical protein 0.0048 0.0417 0.1159
Trichomonas vaginalis sucrase-isomaltase, putative 0.0038 0.0282 0.6317
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0088 0.1864
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0051 1
Brugia malayi hypothetical protein 0.0119 0.1332 0.3707
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0088 0.0105
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0048 0.0417 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0051 0.1229
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0088 0.1864
Echinococcus multilocularis neuropeptide s receptor 0.0498 0.6235 0.6215
Brugia malayi Cytochrome P450 family protein 0.0039 0.0293 0.07
Schistosoma mansoni gliotactin 0.0048 0.0417 0.1059
Schistosoma mansoni neuroligin 3 (S09 family) 0.0048 0.0417 0.1059
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0427 0.1087
Trypanosoma cruzi cytochrome P450, putative 0.0039 0.0293 1
Echinococcus granulosus neuropeptide s receptor 0.0498 0.6235 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0282 0.6317
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0282 0.9555
Brugia malayi Carboxylesterase family protein 0.0048 0.0417 0.1059
Echinococcus granulosus para nitrobenzyl esterase 0.0048 0.0417 0.0591
Loa Loa (eye worm) hypothetical protein 0.0023 0.0088 0.0216
Leishmania major alpha glucosidase II subunit, putative 0.0038 0.0282 0.9555
Loa Loa (eye worm) carboxylesterase 0.0287 0.3505 1
Brugia malayi Carboxylesterase family protein 0.0287 0.3505 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0096 0.1029 0.0983
Brugia malayi Carboxylesterase family protein 0.0048 0.0417 0.1059
Brugia malayi hypothetical protein 0.0255 0.3085 0.8784
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0321 0.0436
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0038 0.0282 0.0773
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0427 0.0377
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0282 0.9555
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0427 0.1187
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0088 0.0105
Entamoeba histolytica hypothetical protein 0.0035 0.0242 0.1953
Echinococcus granulosus lysosomal alpha glucosidase 0.0172 0.2012 0.3171
Echinococcus granulosus Niemann Pick C1 protein 0.0137 0.1561 0.2441
Brugia malayi Carboxylesterase family protein 0.0287 0.3505 1
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0321 0.0436
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0012 0.0292
Entamoeba histolytica hypothetical protein 0.0035 0.0242 0.1953
Brugia malayi Niemann-Pick C1 protein precursor 0.0096 0.1029 0.283
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0088 0.1864
Echinococcus multilocularis lysosomal alpha glucosidase 0.0172 0.2012 0.1971
Entamoeba histolytica hypothetical protein 0.0035 0.0242 0.1953
Brugia malayi Carboxylesterase family protein 0.0048 0.0417 0.1059
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0321 0.0271
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0048 0.0417 0.1059
Echinococcus multilocularis neuropeptide receptor A26 0.0498 0.6235 0.6215
Onchocerca volvulus 0.0048 0.0417 0.2647
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0088 0.1505
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0051 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0048 0.0417 1
Brugia malayi CHE-14 protein 0.0041 0.0321 0.0781
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0282 0.2364
Loa Loa (eye worm) hypothetical protein 0.0255 0.3085 0.8798
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0282 0.6317
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0051 1
Echinococcus multilocularis acetylcholinesterase 0.0287 0.3505 0.3472
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0088 0.0372
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0242 0.0553
Echinococcus granulosus neuropeptide receptor A26 0.0498 0.6235 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0088 0.1505
Loa Loa (eye worm) hypothetical protein 0.0048 0.0417 0.1159
Loa Loa (eye worm) carboxylesterase 0.0048 0.0417 0.1159
Loa Loa (eye worm) hypothetical protein 0.0119 0.1332 0.3778
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0088 0.1864
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0048 0.0417 0.0368
Trypanosoma brucei glucosidase, putative 0.0038 0.0282 0.9555
Brugia malayi Glycosyl hydrolases family 31 protein 0.0172 0.2012 0.5676
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.1048 0.2886
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0051 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0417 0.1159
Schistosoma mansoni hypothetical protein 0.0035 0.0242 0.0553
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0427 0.0607
Onchocerca volvulus 0.0048 0.0417 0.2647
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0088 0.2102
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0282 0.6317
Loa Loa (eye worm) hypothetical protein 0.0041 0.0321 0.0884
Echinococcus multilocularis acetylcholinesterase 0.0287 0.3505 0.3472
Brugia malayi hypothetical protein 0.0035 0.0242 0.0553
Onchocerca volvulus 0.0099 0.1075 0.7933
Mycobacterium ulcerans carboxylesterase, LipT 0.0048 0.0417 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0088 0.0216
Onchocerca volvulus 0.0052 0.0461 0.3004
Loa Loa (eye worm) hypothetical protein 0.005 0.0441 0.1227
Schistosoma mansoni BC026374 protein (S09 family) 0.0048 0.0417 0.1059
Onchocerca volvulus 0.0048 0.0417 0.2647
Loa Loa (eye worm) hypothetical protein 0.0048 0.0417 0.1159
Loa Loa (eye worm) hypothetical protein 0.0028 0.0148 0.0389
Schistosoma mansoni patched 1 0.0041 0.0321 0.0781
Schistosoma mansoni alpha-glucosidase 0.0148 0.1702 0.478
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0038 0.0282 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0096 0.1029 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0048 0.0417 0.1059
Brugia malayi Glycosyl hydrolases family 31 protein 0.0038 0.0282 0.0669
Schistosoma mansoni survival motor neuron protein 0.0052 0.0461 0.1188
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0282 0.6317
Echinococcus multilocularis protein dispatched 1 0.0047 0.0396 0.0347
Mycobacterium ulcerans hypothetical protein 0.0023 0.0088 0.1864
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0427 0.1087
Onchocerca volvulus 0.0048 0.0417 0.2647
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0321 0.0884
Echinococcus multilocularis lysosomal alpha glucosidase 0.0172 0.2012 0.1971
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0051 0.5
Echinococcus granulosus neutral alpha glucosidase AB 0.0038 0.0282 0.0374
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0427 0.0607
Trypanosoma brucei cytochrome P450, putative 0.0039 0.0293 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0242 0.0192
Echinococcus granulosus acetylcholinesterase 0.0287 0.3505 0.5586
Schistosoma mansoni alpha glucosidase 0.0038 0.0282 0.0669
Echinococcus granulosus carboxylesterase 5A 0.0287 0.3505 0.5586
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0088 0.5
Brugia malayi hypothetical protein 0.0048 0.0417 0.1059
Trichomonas vaginalis maltase-glucoamylase, putative 0.0038 0.0282 0.6317
Schistosoma mansoni hypothetical protein 0.004 0.0302 0.0726
Schistosoma mansoni acetylcholinesterase 0.0048 0.0417 0.1059
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0282 0.2364
Echinococcus granulosus expressed conserved protein 0.009 0.0954 0.1459
Schistosoma mansoni hypothetical protein 0.004 0.0302 0.0726
Echinococcus granulosus neuroligin 0.0048 0.0417 0.0591
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0051 0.0965
Echinococcus multilocularis expressed conserved protein 0.009 0.0954 0.0907
Loa Loa (eye worm) hypothetical protein 0.0096 0.1029 0.2911
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0088 0.0372
Trypanosoma cruzi cytochrome P450, putative 0.0039 0.0293 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0048 0.0417 0.0368
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0282 0.6317
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0088 0.1864
Loa Loa (eye worm) hypothetical protein 0.0048 0.0417 0.1159
Loa Loa (eye worm) hypothetical protein 0.0023 0.0088 0.0216
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0427 0.1087
Echinococcus multilocularis survival motor neuron protein 1 0.0255 0.3085 0.305
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0321 0.7379
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0039 0.0293 0.6939
Echinococcus granulosus acetylcholinesterase 0.0287 0.3505 0.5586
Entamoeba histolytica hypothetical protein 0.0035 0.0242 0.1953
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0088 0.2102
Onchocerca volvulus Huntingtin homolog 0.0119 0.1332 1
Loa Loa (eye worm) hypothetical protein 0.0287 0.3505 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0282 0.6317
Echinococcus granulosus Niemann Pick C1 protein 0.0096 0.1029 0.1581
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0048 0.0417 0.1059
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0427 0.1087
Echinococcus multilocularis Niemann Pick C1 protein 0.0137 0.1561 0.1517
Schistosoma mansoni alpha-glucosidase 0.0148 0.1702 0.478
Loa Loa (eye worm) hypothetical protein 0.0048 0.0417 0.1159
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0088 0.1864
Loa Loa (eye worm) cytochrome P450 family protein 0.0039 0.0293 0.0804
Echinococcus multilocularis protein patched 0.0041 0.0321 0.0271
Echinococcus granulosus BC026374 protein S09 family 0.0048 0.0417 0.0591
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0172 0.2012 0.5725

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 0.44 % Cytotoxicity against human MRC5 cells assessed as cell viability at 100 uM after 72 hrs by XTT assay ChEMBL. 21429630
Activity (ADMET) = 15.11 % Cytotoxicity against human MRC5 cells assessed as cell viability at 30 uM after 72 hrs by XTT assay ChEMBL. 21429630
IC50 (ADMET) = 6.3 uM Cytotoxicity against human MRC5 cells assessed as cell viability after 72 hrs by XTT assay ChEMBL. 21429630

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21429630

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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