Detailed information for compound 1731266

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 494.488 | Formula: C25H17F3N4O2S
  • H donors: 2 H acceptors: 3 LogP: 5.4 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)nc([nH]2)c1ccc(cc1)Oc1ccccc1C(F)(F)F)NCc1nccs1
  • InChi: 1S/C25H17F3N4O2S/c26-25(27,28)18-3-1-2-4-21(18)34-17-8-5-15(6-9-17)23-31-19-10-7-16(13-20(19)32-23)24(33)30-14-22-29-11-12-35-22/h1-13H,14H2,(H,30,33)(H,31,32)
  • InChiKey: JGJAWQWWGRTAPM-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Acyl-CoA desaturase 1 Starlite/ChEMBL References
Homo sapiens stearoyl-CoA desaturase (delta-9-desaturase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Brugia malayi acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma brucei gambiense fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium yoelii delta-9 fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania braziliensis stearic acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma congolense fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania donovani fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma brucei fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Loa Loa (eye worm) acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium falciparum stearoyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania mexicana stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Neospora caninum fatty acyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania infantum fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium berghei stearoyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania infantum stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium knowlesi stearoyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania braziliensis fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania donovani stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9 fatty acid desaturase Acyl-CoA desaturase 1   358 aa 317 aa 27.1 %
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9 fatty acid desaturase Acyl-CoA desaturase 1   358 aa 317 aa 27.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) FAT-3 protein 0.0018 0.0297 0.0341
Loa Loa (eye worm) hypothetical protein 0.0017 0.0236 0.027
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0858 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1741 0.1994
Trypanosoma cruzi fatty acid desaturase, putative 0.0223 0.8903 1
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0018 0.0297 0.0081
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1741 0.1994
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.2161 0.2165
Brugia malayi Fatty acid desaturase family protein 0.0018 0.0297 0.0341
Onchocerca volvulus 0.0223 0.8903 0.8903
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0858 1
Mycobacterium tuberculosis Probable conserved membrane protein 0.0018 0.0297 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0016 0.0227 0.0227
Trypanosoma cruzi fatty acid desaturase, putative 0.0018 0.0297 0.0081
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.2161 0.2165
Onchocerca volvulus Cathepsin F homolog 0.0016 0.0227 0.0227
Brugia malayi Cathepsin L-like precursor 0.0016 0.0227 0.0261
Onchocerca volvulus 0.0223 0.8903 0.8903
Brugia malayi Pre-SET motif family protein 0.0219 0.873 1
Leishmania major fatty-acid desaturase, putative 0.0223 0.8903 1
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0018 0.0297 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0016 0.0227 0.0227
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.2161 0.2228
Onchocerca volvulus 0.0016 0.0227 0.0227
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0016 0.0227 0.0227
Echinococcus multilocularis GPCR, family 2 0.0017 0.0236 0.0136
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0219 0.873 1
Schistosoma mansoni fatty acid desaturase 0.0018 0.0297 0.2847
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0016 0.0227 0.0227
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0016 0.0227 0.0227
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0858 0.8213
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.2161 0.2165
Onchocerca volvulus Cathepsin L homolog 0.0016 0.0227 0.0227
Onchocerca volvulus 0.0016 0.0227 0.0227
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0016 0.0227 0.0227
Leishmania major delta-5 fatty acid desaturase 0.0018 0.0297 0.0081
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0858 1
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.2161 0.2228
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0018 0.0297 0.0081
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0016 0.0227 0.0227
Trypanosoma cruzi cruzipain precursor, putative 0.0062 0.2161 0.2228
Schistosoma mansoni cathepsin F (C01 family) 0.0016 0.0227 0.2178
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0016 0.0227 0.0227
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.2161 0.2165
Loa Loa (eye worm) acyl-CoA desaturase 0.0205 0.8145 0.933
Onchocerca volvulus 0.0031 0.0858 0.0858
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0018 0.0297 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.2161 0.2165
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.2161 0.2228
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0016 0.0227 0.0227
Brugia malayi Pre-SET motif family protein 0.0031 0.0858 0.0982
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0018 0.0297 0.5
Mycobacterium ulcerans hypothetical protein 0.0018 0.0297 0.5
Trypanosoma cruzi major cysteine proteinase, putative 0.0049 0.16 0.1582
Leishmania major cathepsin L-like protease 0.0062 0.2161 0.2228
Schistosoma mansoni hypothetical protein 0.0036 0.1044 1
Brugia malayi Papain family cysteine protease containing protein 0.0016 0.0227 0.0261
Leishmania major cathepsin L-like protease 0.0062 0.2161 0.2228
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0018 0.0297 0.3467
Trichomonas vaginalis set domain proteins, putative 0.0249 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0016 0.0227 0.0227
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0016 0.0227 0.0227
Entamoeba histolytica cysteine proteinase, putative 0.0016 0.0227 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0227 0.0261
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0016 0.0227 0.0227
Leishmania major stearic acid desaturase, putative 0.0223 0.8903 1
Mycobacterium ulcerans electron transfer protein FdxB 0.0018 0.0297 0.5
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0018 0.0297 0.111
Echinococcus granulosus Fatty acid desaturase type 1 0.0018 0.0297 0.3467
Onchocerca volvulus Cathepsin L homolog 0.0016 0.0227 0.0227
Mycobacterium ulcerans hypothetical protein 0.0018 0.0297 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0016 0.0227 0.0227
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0018 0.0297 0.0081
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.0297 0.0341
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0016 0.0227 0.0227
Schistosoma mansoni cathepsin F (C01 family) 0.0016 0.0227 0.2178
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0057 0.1933 0.1966
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0236 0.2752
Onchocerca volvulus 0.0016 0.0227 0.0227
Brugia malayi Cathepsin L-like precursor 0.0016 0.0227 0.0261
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.2161 0.2165
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0018 0.0297 0.0081
Loa Loa (eye worm) ctsf protein 0.0016 0.0227 0.0261
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0236 0.027
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0018 0.0297 0.5
Plasmodium vivax SET domain protein, putative 0.0031 0.0858 0.0796
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0016 0.0227 0.0227
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1741 0.1994
Brugia malayi Delta5 fatty acid desaturase 0.0018 0.0297 0.0341
Entamoeba histolytica cysteine protease, putative 0.0016 0.0227 1
Schistosoma mansoni hypothetical protein 0.0017 0.0236 0.226
Leishmania major delta-4 fatty acid desaturase 0.0018 0.0297 0.0081
Loa Loa (eye worm) hypothetical protein 0.0018 0.0297 0.0341
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0016 0.0227 0.0227
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0016 0.0227 0.0227
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.0297 0.111
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0809 0.9435
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0016 0.0227 0.0227
Schistosoma mansoni hypothetical protein 0.0017 0.0236 0.226
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.2161 0.2165
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0016 0.0227 0.0227
Plasmodium falciparum stearoyl-CoA desaturase 0.0205 0.8145 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0858 0.8213
Brugia malayi Cathepsin L-like precursor 0.0016 0.0227 0.0261
Brugia malayi Cathepsin L-like precursor 0.0016 0.0227 0.0261
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0858 0.8213
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0236 0.0136
Leishmania major cathepsin L-like protease 0.0062 0.2161 0.2228
Trypanosoma brucei fatty acid desaturase, putative 0.0223 0.8903 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0236 0.027
Loa Loa (eye worm) hypothetical protein 0.0031 0.0858 0.0982
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.0297 0.0341
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0858 0.8213
Leishmania major fatty acid desaturase, putative 0.0018 0.0297 0.0081
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.2161 0.2165
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0016 0.0227 0.0261
Schistosoma mansoni hypothetical protein 0.0017 0.0236 0.226
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0016 0.0227 0.0227
Entamoeba histolytica cysteine proteinase, putative 0.0016 0.0227 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.0297 0.111
Loa Loa (eye worm) hypothetical protein 0.0036 0.1044 0.1196
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0018 0.0297 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0236 0.2752
Loa Loa (eye worm) cysteine protease 0.0016 0.0227 0.0261
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0016 0.0227 0.0227
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0018 0.0297 0.0081
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0236 0.0136
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0016 0.0227 0.0227
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.8145 0.9126
Onchocerca volvulus 0.0016 0.0227 0.0227
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0016 0.0227 0.0227
Loa Loa (eye worm) fibroinase 0.0016 0.0227 0.0261
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0858 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0018 0.0297 0.0081
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0018 0.0297 0.0081
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0016 0.0227 0.0227
Echinococcus granulosus cathepsin l1 0.0016 0.0227 0.2652
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.2161 0.2165
Brugia malayi Cathepsin L-like precursor 0.0016 0.0227 0.0261
Echinococcus granulosus cathepsin L cysteine proteinase 0.0016 0.0227 0.2652
Loa Loa (eye worm) hypothetical protein 0.0052 0.1741 0.1994
Schistosoma mansoni hypothetical protein 0.0017 0.0236 0.226
Onchocerca volvulus 0.0016 0.0227 0.0227
Brugia malayi Cathepsin L-like precursor 0.0016 0.0227 0.0261
Leishmania major delta-12 fatty acid desaturase 0.0018 0.0297 0.0081
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.1044 0.1196
Trypanosoma cruzi fatty acid desaturase, putative 0.0018 0.0297 0.0081
Brugia malayi acyl-CoA desaturase 0.0205 0.8145 0.933
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0016 0.0227 0.0261
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.2161 0.2165
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0018 0.0297 0.0081
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.8145 0.9126
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0236 0.027
Onchocerca volvulus 0.0016 0.0227 0.0227
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.2161 0.2165
Onchocerca volvulus 0.0016 0.0227 0.0227
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0018 0.0297 0.111
Leishmania major delta-6 fatty acid desaturase 0.0018 0.0297 0.0081
Leishmania major fatty acid desaturase, putative 0.0018 0.0297 0.0081
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0205 0.8145 1
Brugia malayi Fatty acid desaturase family protein 0.0018 0.0297 0.0341
Echinococcus granulosus cathepsin l cysteine peptidase 0.0016 0.0227 0.2652
Echinococcus granulosus GPCR family 2 0.0017 0.0236 0.2752
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0016 0.0227 0.0227
Onchocerca volvulus 0.0018 0.0297 0.0297
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0018 0.0297 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.212 uM Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis ChEMBL. 23395660
IC50 (binding) = 0.313 uM Inhibition of SCD1 in human HepG2 cells ChEMBL. 23395660

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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