Detailed information for compound 1463614

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.488 | Formula: C22H31NO
  • H donors: 0 H acceptors: 1 LogP: 6.99 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCC/C=C\CCc1cc(=O)c2c(n1C)cccc2
  • InChi: 1S/C22H31NO/c1-3-4-5-6-7-8-9-10-11-12-15-19-18-22(24)20-16-13-14-17-21(20)23(19)2/h10-11,13-14,16-18H,3-9,12,15H2,1-2H3/b11-10-
  • InChiKey: PKQNCTVHYGCJGK-KHPPLWFESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Brugia malayi diacylglycerol kinase 0.0281 0.0934 0.1659
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0088 0.0181 0.0276
Loa Loa (eye worm) hypothetical protein 0.0281 0.0934 0.0906
Echinococcus granulosus protein kinase c eta type 0.0281 0.0934 0.1659
Brugia malayi RhoGAP domain containing protein 0.0281 0.0934 0.1659
Onchocerca volvulus 0.0281 0.0934 0.0571
Loa Loa (eye worm) hypothetical protein 0.0314 0.1064 0.1036
Echinococcus multilocularis protein kinase c eta type 0.0281 0.0934 0.1659
Mycobacterium tuberculosis Probable dehydrogenase 0.0126 0.033 0.3463
Toxoplasma gondii AGC kinase 0.0397 0.1389 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0088 0.0181 0.0276
Schistosoma mansoni serine/threonine protein kinase 0.0289 0.0968 0.172
Brugia malayi Pleckstrin Homology Domain 0.0281 0.0934 0.1659
Loa Loa (eye worm) AGC/PKN protein kinase 0.0397 0.1389 0.1362
Brugia malayi RhoGEF domain containing protein 0.0281 0.0934 0.1659
Echinococcus granulosus unc 13 munc13 0.0314 0.1064 0.1897
Echinococcus multilocularis N chimaerin 0.0281 0.0934 0.1659
Trichomonas vaginalis AGC family protein kinase 0.0397 0.1389 1
Brugia malayi MH2 domain containing protein 0.0267 0.0883 0.1564
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0289 0.0968 0.172
Loa Loa (eye worm) hypothetical protein 0.0281 0.0934 0.0906
Trichomonas vaginalis AGC family protein kinase 0.0397 0.1389 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0085 0.0171 0.0257
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0088 0.0181 0.0276
Schistosoma mansoni serine/threonine protein kinase 0.0397 0.1389 0.2494
Brugia malayi protein kinase C3,putative 0.0289 0.0968 0.172
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0314 0.1064 0.1897
Echinococcus multilocularis Rac GTPase activating protein 1 0.0281 0.0934 0.1659
Brugia malayi Protein kinase domain containing protein 0.0397 0.1389 0.2494
Echinococcus granulosus serine:threonine protein kinase N2 0.0397 0.1389 0.2494
Echinococcus multilocularis raf serine:threonine protein kinase 0.0281 0.0934 0.1659
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0397 0.1389 0.1362
Schistosoma mansoni serine/threonine protein kinase 0.0397 0.1389 0.2494
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0397 0.1389 0.2494
Loa Loa (eye worm) hypothetical protein 0.2201 0.8448 0.8443
Schistosoma mansoni serine/threonine protein kinase 0.1441 0.5476 1
Schistosoma mansoni protein kinase C mu 0.0289 0.0968 0.172
Echinococcus granulosus protein kinase c epsilon type 0.1441 0.5476 1
Brugia malayi Protein kinase domain containing protein 0.0289 0.0968 0.172
Trichomonas vaginalis AGC family protein kinase 0.0397 0.1389 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0267 0.0883 0.0854
Schistosoma mansoni hypothetical protein 0.019 0.0581 0.1011
Schistosoma mansoni vav2 0.0281 0.0934 0.1659
Brugia malayi glutathione reductase 0.0055 0.0053 0.0041
Trichomonas vaginalis AGC family protein kinase 0.0397 0.1389 1
Echinococcus multilocularis GPCR, family 2 0.0088 0.0181 0.0276
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0085 0.0171 0.0625
Brugia malayi RhoGAP domain containing protein 0.0281 0.0934 0.1659
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0126 0.033 0.3463
Loa Loa (eye worm) hypothetical protein 0.0626 0.2288 0.2264
Echinococcus granulosus protein kinase c iota type 0.0677 0.2486 0.4509
Trichomonas vaginalis AGC family protein kinase 0.0397 0.1389 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.026 0.0854 1
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0281 0.0934 0.0906
Trichomonas vaginalis AGC family protein kinase 0.0397 0.1389 1
Plasmodium falciparum glutathione reductase 0.0055 0.0053 0.5
Schistosoma mansoni unc-13 (munc13) 0.0314 0.1064 0.1897
Brugia malayi Variant SH3 domain containing protein 0.0281 0.0934 0.1659
Echinococcus multilocularis protein kinase c iota type 0.0677 0.2486 0.4509
Loa Loa (eye worm) hypothetical protein 0.0281 0.0934 0.0906
Echinococcus granulosus Diacylglycerol kinase theta 0.0281 0.0934 0.1659
Schistosoma mansoni serine/threonine protein kinase 0.1337 0.5068 0.925
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.0053 0.0022
Brugia malayi latrophilin 2 splice variant baaae 0.019 0.0581 0.1011
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0397 0.1389 0.2494
Entamoeba histolytica protein kinase, putative 0.0397 0.1389 0.5088
Brugia malayi Protein kinase domain containing protein 0.0397 0.1389 0.2494
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0085 0.0171 0.0881
Echinococcus multilocularis protein kinase c epsilon type 0.1441 0.5476 1
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0388 0.1355 0.9725
Schistosoma mansoni serine/threonine protein kinase 0.0397 0.1389 0.2494
Brugia malayi protein kinase C II. 0.1441 0.5476 1
Echinococcus granulosus serine:threonine protein kinase N2 0.0739 0.273 0.4956
Loa Loa (eye worm) hypothetical protein 0.2201 0.8448 0.8443
Brugia malayi p70 ribosomal S6 kinase beta 0.0397 0.1389 0.2494
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.0053 0.5
Loa Loa (eye worm) hypothetical protein 0.0279 0.0926 0.0898
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0397 0.1389 0.1362
Loa Loa (eye worm) glutathione reductase 0.0055 0.0053 0.0022
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0289 0.0968 0.094
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.014 0.0386 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0279 0.0926 0.1644
Schistosoma mansoni serine/threonine kinase 0.0397 0.1389 0.2494
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0397 0.1389 0.2494
Entamoeba histolytica diacylglycerol kinase, putative 0.0281 0.0934 0.3422
Brugia malayi Thioredoxin reductase 0.0055 0.0053 0.0041
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0085 0.0171 1
Echinococcus multilocularis Diacylglycerol kinase theta 0.0281 0.0934 0.1659
Schistosoma mansoni hypothetical protein 0.0088 0.0181 0.0276
Echinococcus multilocularis serine:threonine protein kinase N2 0.1128 0.4249 0.7745
Brugia malayi diacylglycerol kinase 0.0281 0.0934 0.1659
Echinococcus granulosus protein kinase C gamma type 0.1056 0.397 0.7234
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0126 0.033 0.3463
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0289 0.0968 0.172
Schistosoma mansoni unc-13 (munc13) 0.0314 0.1064 0.1897
Loa Loa (eye worm) hypothetical protein 0.0281 0.0934 0.0906
Echinococcus granulosus N chimaerin 0.0281 0.0934 0.1659
Loa Loa (eye worm) latrophilin receptor protein 2 0.0088 0.0181 0.0151
Entamoeba histolytica protein kinase, putative 0.0397 0.1389 0.5088
Toxoplasma gondii diacylglycerol kinase, putative 0.0281 0.0934 0.6596
Loa Loa (eye worm) AGC/NDR protein kinase 0.0397 0.1389 0.1362
Brugia malayi hypothetical protein 0.0164 0.0479 0.0823
Entamoeba histolytica PH domain containing protein kinase, putative 0.0739 0.273 1
Echinococcus granulosus ubiquitin specific protease 41 0.0085 0.0171 0.0257
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0085 0.0171 0.0257
Loa Loa (eye worm) hypothetical protein 0.0281 0.0934 0.0906
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0397 0.1389 0.2494
Schistosoma mansoni hypothetical protein 0.0281 0.0934 0.1659
Echinococcus granulosus myotubularin protein 13 0.0281 0.0934 0.1659
Entamoeba histolytica diacylglycerol kinase, putative 0.0281 0.0934 0.3422
Echinococcus multilocularis myotubularin protein 13 0.0281 0.0934 0.1659
Schistosoma mansoni diacylglycerol kinase theta 0.0281 0.0934 0.1659
Loa Loa (eye worm) hypothetical protein 0.0281 0.0934 0.0906
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.0053 0.0041
Loa Loa (eye worm) hypothetical protein 0.2481 0.9545 0.9544
Loa Loa (eye worm) hypothetical protein 0.0907 0.3385 0.3365
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0397 0.1389 0.1362
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0289 0.0968 0.172
Brugia malayi Protein kinase domain containing protein 0.0397 0.1389 0.2494
Schistosoma mansoni hypothetical protein 0.0088 0.0181 0.0276
Loa Loa (eye worm) RasGEF domain-containing protein 0.0281 0.0934 0.0906
Echinococcus granulosus RNA directed DNA polymerase 0.0626 0.2288 0.4144
Echinococcus multilocularis ubiquitin specific protease 41 0.0085 0.0171 0.0257
Loa Loa (eye worm) Ras association domain family 1 isoform A 0.0281 0.0934 0.0906
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0088 0.0181 0.0276
Entamoeba histolytica protein kinase, putative 0.0397 0.1389 0.5088
Loa Loa (eye worm) raf kinase 0.0281 0.0934 0.0906
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0085 0.0171 0.0257
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0279 0.0926 0.0898
Brugia malayi Latrophilin receptor protein 2 0.0088 0.0181 0.0276
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0281 0.0934 0.0906
Echinococcus granulosus Rac GTPase activating protein 1 0.0281 0.0934 0.1659
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0281 0.0934 0.1659
Brugia malayi Ras association domain family 1 isoform A 0.0281 0.0934 0.1659
Trypanosoma brucei rac serine-threonine kinase, putative 0.0397 0.1389 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.0053 0.0041
Schistosoma mansoni serine/threonine protein kinase 0.0397 0.1389 0.2494
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0397 0.1389 0.1362
Trichomonas vaginalis AGC family protein kinase 0.0397 0.1389 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0085 0.0171 0.0257
Schistosoma mansoni rac gtpase activating protein 0.0281 0.0934 0.1659
Trichomonas vaginalis AGC family protein kinase 0.0397 0.1389 1
Schistosoma mansoni serine/threonine protein kinase 0.1337 0.5068 0.925
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.014 0.0386 0.4151
Loa Loa (eye worm) hypothetical protein 0.2201 0.8448 0.8443
Trichomonas vaginalis AGC family protein kinase 0.0397 0.1389 1
Brugia malayi Protein kinase c protein 2 0.0949 0.3549 0.646
Plasmodium vivax glutathione reductase, putative 0.0055 0.0053 0.5
Loa Loa (eye worm) hypothetical protein 0.0281 0.0934 0.0906
Onchocerca volvulus 0.0314 0.1064 0.0734
Schistosoma mansoni diacylglycerol kinase theta 0.0281 0.0934 0.1659
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0397 0.1389 0.2494
Echinococcus multilocularis unc 13 (munc13) 0.0314 0.1064 0.1897
Schistosoma mansoni protein kinase C 0.0314 0.1064 0.1897
Echinococcus multilocularis serine:threonine protein kinase 38 0.0397 0.1389 0.2494
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0626 0.2288 0.4144
Schistosoma mansoni protein kinase C mu 0.0281 0.0934 0.1659
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0281 0.0934 0.1659
Echinococcus granulosus raf serine:threonine protein kinase 0.0281 0.0934 0.1659
Schistosoma mansoni serine/threonine protein kinase 0.0281 0.0934 0.1659
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0085 0.0171 1
Trichomonas vaginalis AGC family protein kinase 0.0397 0.1389 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0126 0.033 0.3463
Loa Loa (eye worm) hypothetical protein 0.0088 0.0181 0.0151
Schistosoma mansoni hypothetical protein 0.0088 0.0181 0.0276
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0126 0.033 0.3463
Echinococcus multilocularis serine threonine protein kinase 0.1056 0.397 0.7234
Brugia malayi Hr1 repeat family protein 0.0397 0.1389 0.2494
Brugia malayi C1-like domain containing protein 0.0289 0.0968 0.172
Loa Loa (eye worm) hypothetical protein 0.0281 0.0934 0.0906
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0088 0.0181 0.0276
Echinococcus granulosus NDR protein kinase 0.0397 0.1389 0.2494
Schistosoma mansoni hypothetical protein 0.0088 0.0181 0.0276
Loa Loa (eye worm) hypothetical protein 0.019 0.0581 0.0552
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0281 0.0934 0.1659
Echinococcus granulosus GPCR family 2 0.0088 0.0181 0.0276
Onchocerca volvulus 0.2201 0.8448 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0397 0.1389 0.2494
Schistosoma mansoni atypical protein kinase C 0.0677 0.2486 0.4509
Loa Loa (eye worm) hypothetical protein 0.0164 0.0479 0.0449
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0668 0.2451 0.2428
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0085 0.0171 0.5
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0085 0.0171 0.0257
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0314 0.1064 0.1897
Loa Loa (eye worm) hypothetical protein 0.0281 0.0934 0.0906
Mycobacterium tuberculosis Probable oxidoreductase 0.014 0.0386 0.4151
Echinococcus granulosus Protein kinase C brain isozyme 0.1337 0.5068 0.925
Echinococcus multilocularis RNA directed DNA polymerase 0.0626 0.2288 0.4144
Loa Loa (eye worm) transcription factor SMAD2 0.0267 0.0883 0.0854
Echinococcus multilocularis Protein kinase C, brain isozyme 0.1337 0.5068 0.925
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0085 0.0171 1
Entamoeba histolytica hypothetical protein 0.0281 0.0934 0.3422
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0085 0.0171 0.0257
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.1441 0.5476 0.5462
Schistosoma mansoni serine/threonine protein kinase 0.0289 0.0968 0.172
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0397 0.1389 0.2494
Plasmodium falciparum thioredoxin reductase 0.0055 0.0053 0.5
Entamoeba histolytica protein kinase, putative 0.0397 0.1389 0.5088
Trichomonas vaginalis AGC family protein kinase 0.0397 0.1389 1
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0289 0.0968 0.094
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0281 0.0934 0.1659
Onchocerca volvulus 0.0281 0.0934 0.0571
Mycobacterium tuberculosis Probable reductase 0.0126 0.033 0.3463
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0085 0.0171 0.0257
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.014 0.0386 0.4151
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0279 0.0926 0.1644
Loa Loa (eye worm) hypothetical protein 0.0085 0.0171 0.014
Loa Loa (eye worm) AGC/AKT protein kinase 0.0397 0.1389 0.1362

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 85.6 % Cytotoxicity against human MRC5 cells assessed as metabolic active cells at 100 uM after 72 hrs by XTT assay relative to control ChEMBL. 21106378
Activity (ADMET) = 88.3 % Cytotoxicity against human MRC5 cells assessed as metabolic active cells at 30 uM after 72 hrs by XTT assay relative to control ChEMBL. 21106378

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.