Detailed information for compound 1102692

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.536 | Formula: C27H28N4O3
  • H donors: 2 H acceptors: 5 LogP: 2.9 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(nn1)N1CCC2(CC1)CCc1c(C2=O)cccc1)NCC(c1ccccc1)O
  • InChi: 1S/C27H28N4O3/c32-23(20-7-2-1-3-8-20)18-28-26(34)22-10-11-24(30-29-22)31-16-14-27(15-17-31)13-12-19-6-4-5-9-21(19)25(27)33/h1-11,23,32H,12-18H2,(H,28,34)
  • InChiKey: FQIFULLUVUVEGR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus stearoyl-Coenzyme A 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
Plasmodium falciparum stearoyl-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
Loa Loa (eye worm) acyl-CoA desaturase 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
Trypanosoma cruzi fatty acid desaturase, putative 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
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
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty 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
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
Brugia malayi acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania mexicana fatty-acid 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
Leishmania infantum fatty-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
Onchocerca volvulus 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
Leishmania major stearic 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
Trypanosoma cruzi fatty acid desaturase, putative 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
Neospora caninum fatty acyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
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
Trichomonas vaginalis set domain proteins, putative 0.0277 0.3339 1
Trichomonas vaginalis importin beta-1, putative 0.0027 0.0201 0.021
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0201 0.021
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0205 0.2427 1
Echinococcus granulosus Fatty acid desaturase type 1 0.0018 0.0084 0.0035
Echinococcus granulosus GPCR family 2 0.0015 0.0049 0.0000095695
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0039 0.0343 1
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0023 0.0148 0.01
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0134 0.334
Echinococcus granulosus lamin 0.0032 0.0254 0.0206
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0462 0.1043
Schistosoma mansoni fatty acid desaturase 0.0018 0.0084 0.0078
Echinococcus multilocularis inositol monophosphatase 1 0.0043 0.04 0.0353
Onchocerca volvulus 0.0035 0.0296 0.0653
Brugia malayi Importin beta-1 subunit 0.0034 0.0281 0.0811
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0043 0.04 1
Toxoplasma gondii HEAT repeat-containing protein 0.0034 0.0281 0.7024
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0134 0.1928
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0018 0.0084 0.2088
Brugia malayi Fatty acid desaturase family protein 0.0018 0.0084 0.0122
Echinococcus multilocularis lamin dm0 0.0032 0.0254 0.0206
Loa Loa (eye worm) intermediate filament protein 0.0032 0.0254 0.0566
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0148 0.0348
Schistosoma mansoni lamin 0.0032 0.0254 0.0248
Trichomonas vaginalis inositol monophosphatase, putative 0.0043 0.04 0.0831
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0049 0.0000095695
Trypanosoma cruzi fatty acid desaturase, putative 0.0018 0.0084 0.0294
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0134 0.0483
Schistosoma mansoni ap endonuclease 0.0022 0.0134 0.0128
Echinococcus multilocularis importin subunit beta 1 0.0034 0.0281 0.0234
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0023 0.0148 0.0253
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0134 0.0483
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0006 0.0141
Plasmodium vivax importin-beta 2, putative 0.0034 0.0281 0.1158
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0018 0.0084 0.0294
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0296 0.029
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0281 0.0768
Loa Loa (eye worm) hypothetical protein 0.0015 0.0049 0.0098
Toxoplasma gondii exonuclease III APE 0.0022 0.0134 0.334
Trypanosoma brucei fatty acid desaturase, putative 0.0223 0.2654 1
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0023 0.0148 0.0253
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0043 0.04 1
Brugia malayi MH2 domain containing protein 0.014 0.1612 0.5452
Schistosoma mansoni hypothetical protein 0.0015 0.0049 0.0043
Loa Loa (eye worm) hypothetical protein 0.0023 0.0148 0.0326
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0462 0.1442
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0023 0.0148 0.0539
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0201 0.021
Entamoeba histolytica recQ family helicase, putative 0.0023 0.0148 0.3711
Schistosoma mansoni hypothetical protein 0.0197 0.2325 0.2321
Loa Loa (eye worm) hypothetical protein 0.0031 0.0246 0.055
Leishmania major stearic acid desaturase, putative 0.0223 0.2654 1
Onchocerca volvulus 0.0223 0.2654 0.7895
Brugia malayi Intermediate filament tail domain containing protein 0.0032 0.0254 0.0715
Echinococcus multilocularis lamin 0.0032 0.0254 0.0206
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.0254 0.0566
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0049 0.0000095695
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0296 0.029
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0134 0.1582
Trichomonas vaginalis DNA helicase recq, putative 0.0023 0.0148 0.0046
Echinococcus multilocularis GPCR, family 2 0.0015 0.0049 0.0000095695
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0281 0.0768
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0296 0.0249
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.0084 0.0035
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0049 0.0098
Loa Loa (eye worm) hypothetical protein 0.0012 0.0006 0.00000000027449
Entamoeba histolytica recQ family DNA helicase 0.0012 0.0006 0.0141
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0023 0.0148 0.01
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0018 0.0084 0.0294
Echinococcus granulosus bloom syndrome protein 0.0023 0.0148 0.01
Trichomonas vaginalis DNA helicase recq1, putative 0.0023 0.0148 0.0046
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0134 0.0195
Trypanosoma cruzi fatty acid desaturase, putative 0.0223 0.2654 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0023 0.0148 0.0326
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0134 0.0292
Schistosoma mansoni inositol monophosphatase 0.0043 0.04 0.0395
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0148 0.3711
Trypanosoma cruzi fatty acid desaturase, putative 0.0018 0.0084 0.0294
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.0084 0.0035
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0018 0.0084 0.0294
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0271 0.0775
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.1612 0.3671
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0039 0.0343 0.5
Brugia malayi intermediate filament protein 0.0032 0.0254 0.0715
Echinococcus granulosus intermediate filament protein 0.0032 0.0254 0.0206
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0023 0.0148 0.0065
Loa Loa (eye worm) hypothetical protein 0.0015 0.0041 0.0081
Leishmania major fatty-acid desaturase, putative 0.0223 0.2654 1
Schistosoma mansoni DNA helicase recq1 0.0023 0.0148 0.0143
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.04 0.0831
Onchocerca volvulus 0.0032 0.0254 0.0522
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0049 0.0000095695
Schistosoma mansoni hypothetical protein 0.0197 0.2325 0.2321
Loa Loa (eye worm) FAT-3 protein 0.0018 0.0084 0.0178
Brugia malayi Fatty acid desaturase family protein 0.0018 0.0084 0.0122
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.04 0.0831
Schistosoma mansoni intermediate filament proteins 0.0032 0.0254 0.0248
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0012 0.0006 0.0023
Brugia malayi Bloom's syndrome protein homolog 0.0023 0.0148 0.0348
Schistosoma mansoni hypothetical protein 0.0015 0.0049 0.0043
Giardia lamblia Sgs1 DNA helicase, putative 0.0023 0.0148 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.2427 0.9145
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.0084 0.0178
Onchocerca volvulus 0.0032 0.0254 0.0522
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0134 0.0086
Loa Loa (eye worm) inositol-1 0.0043 0.04 0.0901
Schistosoma mansoni hypothetical protein 0.0033 0.0271 0.0265
Brugia malayi Pre-SET motif family protein 0.0244 0.2916 1
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.1612 0.3671
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0134 0.055
Plasmodium falciparum stearoyl-CoA desaturase 0.0205 0.2427 1
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.007 0.0073
Echinococcus multilocularis musashi 0.0032 0.0254 0.0206
Echinococcus granulosus snurportin 1 0.036 0.4382 0.4354
Echinococcus granulosus inositol monophosphatase 1 0.0043 0.04 0.0353
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.04 0.1489
Plasmodium vivax SET domain protein, putative 0.0035 0.0296 0.1219
Trypanosoma cruzi importin beta-1 subunit, putative 0.0027 0.0201 0.0737
Loa Loa (eye worm) hypothetical protein 0.0032 0.0254 0.0566
Loa Loa (eye worm) hypothetical protein 0.0015 0.0041 0.0081
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0462 0.1442
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0296 0.0249
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0018 0.0084 0.0035
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.04 0.1232
Schistosoma mansoni lamin 0.0032 0.0254 0.0248
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0043 0.04 1
Echinococcus granulosus geminin 0.0197 0.2325 0.2288
Echinococcus multilocularis snurportin 1 0.036 0.4382 0.4354
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.036 0.4382 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0048 0.0098
Loa Loa (eye worm) hypothetical protein 0.0035 0.0296 0.0663
Echinococcus multilocularis microtubule associated protein 2 0.0808 1 1
Onchocerca volvulus 0.0277 0.3339 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0084 0.0178
Trichomonas vaginalis DNA helicase recq, putative 0.0023 0.0148 0.0046
Leishmania major importin beta-1 subunit, putative 0.0027 0.0201 0.0456
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0244 0.2916 0.6651
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0134 0.0297
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0148 0.0348
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.007 0.0146
Onchocerca volvulus 0.0223 0.2654 0.7895
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0018 0.0084 0.0035
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0023 0.0148 0.01
Loa Loa (eye worm) hypothetical protein 0.0033 0.0271 0.0606
Loa Loa (eye worm) hypothetical protein 0.0034 0.0281 0.0629
Schistosoma mansoni ap endonuclease 0.0022 0.0134 0.0128
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0023 0.0148 0.01
Loa Loa (eye worm) RecQ helicase 0.0023 0.0148 0.0326
Loa Loa (eye worm) hypothetical protein 0.0048 0.0462 0.1043
Echinococcus multilocularis bloom syndrome protein 0.0023 0.0148 0.01
Echinococcus granulosus lamin dm0 0.0032 0.0254 0.0206
Brugia malayi RNA, U transporter 1 0.0096 0.1062 0.3535
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0049 0.0000095695
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0023 0.0148 0.0065
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.04 0.1232
Plasmodium falciparum importin beta, putative 0.0034 0.0281 0.0643
Entamoeba histolytica hypothetical protein 0.0027 0.0201 0.502
Brugia malayi Pre-SET motif family protein 0.0035 0.0296 0.0863
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0018 0.0084 0.0294
Loa Loa (eye worm) acyl-CoA desaturase 0.0205 0.2427 0.5534
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0043 0.04 1
Schistosoma mansoni hypothetical protein 0.0015 0.0049 0.0043
Echinococcus multilocularis geminin 0.0197 0.2325 0.2288
Echinococcus granulosus importin subunit beta 1 0.0034 0.0281 0.0234
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.04 0.1489
Schistosoma mansoni microtubule-associated protein tau 0.0808 1 1
Brugia malayi Delta5 fatty acid desaturase 0.0018 0.0084 0.0122
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0296 0.0249
Brugia malayi Inositol-1 0.0043 0.04 0.1226
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0134 0.0086
Brugia malayi acyl-CoA desaturase 0.0205 0.2427 0.8295
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.2427 0.9145
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.028 0.0232
Schistosoma mansoni inositol monophosphatase 0.0043 0.04 0.0395
Schistosoma mansoni hypothetical protein 0.036 0.4382 0.4378
Schistosoma mansoni DNA helicase recq5 0.0023 0.0148 0.0143
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0134 0.0195
Schistosoma mansoni hypothetical protein 0.0015 0.0049 0.0043
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0134 1
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.0084 0.0178
Schistosoma mansoni importin beta-1 0.0034 0.0281 0.0275
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0148 0.3711
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0296 0.029
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0296 0.7397
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0296 0.029

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.02 uM Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction ChEMBL. 20006498
IC50 (binding) = 0.57 uM Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins ChEMBL. 20006498

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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