Detailed information for compound 1263263

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 489.456 | Formula: C17H17F6N3O3S2
  • H donors: 1 H acceptors: 4 LogP: 3.47 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS(=O)(=O)c1ccc(cc1)N1CCN(CC1)c1ncc(s1)C(C(F)(F)F)(C(F)(F)F)O
  • InChi: 1S/C17H17F6N3O3S2/c1-31(28,29)12-4-2-11(3-5-12)25-6-8-26(9-7-25)14-24-10-13(30-14)15(27,16(18,19)20)17(21,22)23/h2-5,10,27H,6-9H2,1H3
  • InChiKey: RQTMJKBJDFCKEP-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens malonyl-CoA decarboxylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania donovani malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania infantum malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma congolense malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania major malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma brucei gambiense malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Brugia malayi putative malonyl-CoA decarboxylase Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania braziliensis malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania mexicana malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397

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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0207 0.0365
Entamoeba histolytica hypothetical protein 0.004 0.0642 0.2492
Trichomonas vaginalis CAMK family protein kinase 0.0105 0.1952 0.432
Loa Loa (eye worm) hypothetical protein 0.004 0.0642 0.0642
Schistosoma mansoni apoferritin-2 0.0009 0.0026 0.0078
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0048 0.0804 0.2446
Schistosoma mansoni ferritin 0.0009 0.0026 0.0078
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.1173 0.3571
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.0641 0.195
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.001 0.0031
Brugia malayi PHD-finger family protein 0.0028 0.0394 0.0394
Schistosoma mansoni apoferritin-2 0.0009 0.0026 0.0078
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0642 0.1271
Brugia malayi beta-lactamase family protein 0.004 0.0642 0.0642
Mycobacterium leprae conserved hypothetical protein 0.004 0.0642 1
Echinococcus multilocularis zinc finger protein 0.0022 0.0274 0.0835
Plasmodium vivax hypothetical protein, conserved 0.004 0.0642 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0642 0.0642
Loa Loa (eye worm) beta-lactamase 0.004 0.0642 0.0642
Brugia malayi N-terminal motif family protein 0.0176 0.3379 0.3379
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0642 0.1955
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0642 0.0642
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.001 0.001
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0298 0.0298
Schistosoma mansoni ap endonuclease 0.0018 0.0207 0.063
Schistosoma mansoni ferritin light chain 0.0009 0.0026 0.0078
Onchocerca volvulus 0.0029 0.0422 0.092
Toxoplasma gondii ABC1 family protein 0.004 0.0642 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0642 0.0642
Mycobacterium ulcerans beta-lactamase 0.004 0.0642 1
Trichomonas vaginalis CAMK family protein kinase 0.0105 0.1952 0.432
Schistosoma mansoni hypothetical protein 0.0023 0.0298 0.0907
Brugia malayi Bromodomain containing protein 0.0043 0.0694 0.0694
Trichomonas vaginalis esterase, putative 0.004 0.0642 0.1383
Mycobacterium ulcerans lipase LipD 0.004 0.0642 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.2241 0.2241
Onchocerca volvulus 0.004 0.0642 0.1413
Mycobacterium leprae Probable lipase LipE 0.004 0.0642 1
Brugia malayi DIX domain containing protein 0.0009 0.001 0.001
Echinococcus multilocularis geminin 0.0171 0.3286 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.001 0.001
Schistosoma mansoni zinc finger protein 0.0017 0.0178 0.0543
Schistosoma mansoni ferritin 0.0009 0.0026 0.0078
Brugia malayi serine/threonine-protein kinase plk-2 0.0105 0.1952 0.1952
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0642 0.1383
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.001 0.001
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0727 0.0727
Trichomonas vaginalis CAMK family protein kinase 0.0105 0.1952 0.432
Schistosoma mansoni hypothetical protein 0.0171 0.3286 1
Echinococcus granulosus expressed protein 0.0009 0.0026 0.0078
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0341 0.1037
Mycobacterium tuberculosis Conserved protein 0.004 0.0642 0.1242
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.1173 0.3571
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0422 0.1283
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0048 0.0804 0.2446
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.2247 0.2247
Schistosoma mansoni dishevelled 0.0009 0.001 0.0031
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.001 0.001
Entamoeba histolytica hypothetical protein 0.004 0.0642 0.2492
Onchocerca volvulus Huntingtin homolog 0.0119 0.2241 0.4984
Loa Loa (eye worm) hypothetical protein 0.0009 0.001 0.001
Trypanosoma cruzi polo-like protein kinase, putative 0.0105 0.1952 0.4858
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0207 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0642 0.1242
Brugia malayi Pre-SET motif family protein 0.0029 0.0422 0.0422
Loa Loa (eye worm) hypothetical protein 0.0047 0.0791 0.0791
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.001 0.0031
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.001 0.0031
Brugia malayi hypothetical protein 0.0119 0.2241 0.2241
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0207 0.0182
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0727 0.0727
Brugia malayi beta-lactamase 0.004 0.0642 0.0642
Schistosoma mansoni hypothetical protein 0.0171 0.3286 1
Mycobacterium tuberculosis Conserved protein 0.004 0.0642 0.1242
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0105 0.1952 0.5942
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.001 0.0031
Echinococcus granulosus histone lysine methyltransferase setb 0.0048 0.0804 0.2446
Echinococcus multilocularis expressed protein 0.0009 0.0026 0.0078
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0642 0.1955
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0727 0.2212
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0727 0.2212
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0207 0.0078
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0218 0.0663
Loa Loa (eye worm) hypothetical protein 0.004 0.0642 0.0642
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.04 0.1218
Schistosoma mansoni ferritin 0.0009 0.0026 0.0078
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0642 0.1383
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0198 0.3829 1
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.001 0.0031
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0642 0.1383
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0422 0.6509
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.3921 0.3921
Schistosoma mansoni zinc finger protein 0.0022 0.0274 0.0835
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0048 0.0804 0.2446
Echinococcus granulosus geminin 0.0171 0.3286 1
Brugia malayi beta-lactamase family protein 0.004 0.0642 0.0642
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.001 0.0031
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0642 0.1242
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0207 1
Schistosoma mansoni dep domain containing protein 0.0009 0.001 0.0031
Brugia malayi MH2 domain containing protein 0.012 0.2247 0.2247
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0105 0.1952 0.4858
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0642 0.1242
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.001 0.0031
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0642 0.1242
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0727 0.2212
Trypanosoma cruzi polo-like protein kinase, putative 0.0105 0.1952 0.4858
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.2247 0.2247
Schistosoma mansoni hypothetical protein 0.0017 0.0178 0.0543
Loa Loa (eye worm) hypothetical protein 0.004 0.0642 0.0642
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.001 0.0031
Trichomonas vaginalis CAMK family protein kinase 0.0105 0.1952 0.432
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0198 0.3829 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0207 0.0406
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0642 0.1955
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0207 0.0207
Schistosoma mansoni ferritin light chain 0.0009 0.0026 0.0078
Onchocerca volvulus 0.004 0.0642 0.1413
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0207 0.2938
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0642 0.1242
Echinococcus granulosus methyl CpG binding domain protein 2 0.0019 0.0218 0.0663
Plasmodium vivax SET domain protein, putative 0.0029 0.0422 0.4932
Onchocerca volvulus Huntingtin homolog 0.0119 0.2241 0.4984
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0642 1
Schistosoma mansoni regulator of G protein signaling 0.0009 0.001 0.0031
Trichomonas vaginalis CAMK family protein kinase 0.0052 0.0883 0.1923
Loa Loa (eye worm) hypothetical protein 0.0045 0.0748 0.0748
Schistosoma mansoni hypothetical protein 0.004 0.0642 0.1953
Leishmania major malonyl-coa decarboxylase-like protein 0.0198 0.3829 1
Trichomonas vaginalis CAMK family protein kinase 0.0105 0.1952 0.432
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0642 0.1271
Mycobacterium tuberculosis Conserved protein 0.004 0.0642 0.1242
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.001 0.0031
Brugia malayi Bromodomain containing protein 0.0083 0.1516 0.1516
Trichomonas vaginalis CAMK family protein kinase 0.0105 0.1952 0.432
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0642 0.1242
Schistosoma mansoni bromodomain containing protein 0.007 0.1254 0.3815
Brugia malayi Pre-SET motif family protein 0.0203 0.3921 0.3921
Schistosoma mansoni ferritin 0.0009 0.0026 0.0078
Mycobacterium ulcerans hypothetical protein 0.004 0.0642 1
Toxoplasma gondii exonuclease III APE 0.0018 0.0207 0.3112
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0422 0.1283
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.001 0.001
Entamoeba histolytica hypothetical protein 0.004 0.0642 0.2492
Loa Loa (eye worm) hypothetical protein 0.0043 0.0695 0.0695
Loa Loa (eye worm) hypothetical protein 0.0504 1 1
Entamoeba histolytica hypothetical protein 0.004 0.0642 0.2492
Schistosoma mansoni dishevelled 0.0009 0.001 0.0031
Schistosoma mansoni kinase 0.0053 0.0911 0.2774
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0642 0.1953
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0079 0.142 0.142
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0207 0.063
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0727 0.2212
Echinococcus multilocularis ferritin 0.0009 0.0026 0.0078
Trichomonas vaginalis CAMK family protein kinase 0.0105 0.1952 0.432
Onchocerca volvulus 0.0231 0.4485 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0727 0.2212
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0198 0.3829 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0642 0.1953
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0341 0.1037
Trichomonas vaginalis CAMK family protein kinase 0.0052 0.0883 0.1923
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0207 0.063
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0256 0.499 1
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0642 0.1271
Loa Loa (eye worm) hypothetical protein 0.0176 0.3379 0.3379
Echinococcus granulosus ferritin 0.0009 0.0026 0.0078
Leishmania major hypothetical protein, conserved 0.004 0.0642 0.1271
Loa Loa (eye worm) hypothetical protein 0.004 0.0642 0.0642
Echinococcus granulosus zinc finger protein 0.0022 0.0274 0.0835
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0727 0.2212
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0207 0.0078
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.0641 0.195
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.001 0.0031
Schistosoma mansoni ap endonuclease 0.0018 0.0207 0.063
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0218 0.0663
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0232 0.0232
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0207 0.0406
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0642 1
Brugia malayi hypothetical protein 0.004 0.0642 0.0642
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.001 0.0031
Loa Loa (eye worm) hypothetical protein 0.004 0.0642 0.0642
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0642 0.1383
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0727 0.2212
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.0504 1 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0105 0.1952 0.434
Entamoeba histolytica serine/threonine protein kinase, putative 0.0105 0.1952 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0642 0.1953
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0422 0.1283
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.001 0.0031
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0642 0.1955
Onchocerca volvulus 0.004 0.0642 0.1413
Brugia malayi hypothetical protein 0.0009 0.001 0.001
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0207 0.0078
Loa Loa (eye worm) hypothetical protein 0.0119 0.2241 0.2241
Schistosoma mansoni serine/threonine protein kinase 0.0105 0.1952 0.5942
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0176 0.3379 0.7529
Loa Loa (eye worm) hypothetical protein 0.0048 0.0804 0.0804
Brugia malayi hypothetical protein 0.0009 0.001 0.001
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0642 0.1242
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0019 0.0218 0.0663
Loa Loa (eye worm) hypothetical protein 0.0009 0.001 0.001
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0105 0.1952 0.1952
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0207 0.0078
Trichomonas vaginalis set domain proteins, putative 0.0231 0.4485 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0341 0.1037
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0642 0.1383
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0105 0.1952 0.5942
Giardia lamblia Kinase, PLK 0.0105 0.1952 1
Trypanosoma brucei polo-like protein kinase 0.0105 0.1952 0.4858
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0207 0.0207

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 44 nM Inhibition of human MCD ChEMBL. 20832306

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.

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