Detailed information for compound 1836488

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.464 | Formula: C21H18FN5OS
  • H donors: 2 H acceptors: 3 LogP: 3.5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCCC1)Nc1ccc(c(c1)c1nc2c([nH]1)ncc(c2)c1cscc1)F
  • InChi: 1S/C21H18FN5OS/c22-17-4-3-15(24-21(28)27-6-1-2-7-27)10-16(17)19-25-18-9-14(11-23-20(18)26-19)13-5-8-29-12-13/h3-5,8-12H,1-2,6-7H2,(H,24,28)(H,23,25,26)
  • InChiKey: MNAJBFVYYGSFQF-UHFFFAOYSA-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
Echinococcus granulosus pyruvate kinase 0.0019 0.0115 0.054
Leishmania major pyruvate kinase 0.0036 0.0336 0.0373
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0196 0.0216
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0094 0.0091
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0748 0.0826
Echinococcus granulosus pyruvate kinase 0.0036 0.0336 0.1608
Plasmodium vivax multidrug resistance protein 1, putative 0.001 0.0011 0.018
Entamoeba histolytica P-glycoprotein-2 0.001 0.0011 0.0111
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0011 0.0041
Brugia malayi MH1 domain containing protein 0.0017 0.0094 0.0092
Plasmodium falciparum multidrug resistance protein 1 0.001 0.0011 0.018
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0011 0.0041
Schistosoma mansoni multidrug resistance protein 0.001 0.0011 0.0041
Entamoeba histolytica P-glycoprotein-1 0.001 0.0011 0.0111
Brugia malayi Pyruvate kinase, M2 isozyme 0.0036 0.0336 0.0364
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0336 0.0367
Entamoeba histolytica hypothetical protein 0.0071 0.0772 1
Brugia malayi hypothetical protein 0.0312 0.3792 0.424
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0336 0.0859
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.0507 0.0504
Plasmodium falciparum pyruvate kinase 2 0.0019 0.0115 0.236
Loa Loa (eye worm) hypothetical protein 0.0032 0.0282 0.0307
Loa Loa (eye worm) hypothetical protein 0.0036 0.0336 0.0367
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0282 0.0304
Echinococcus granulosus smad 0.0017 0.0094 0.0439
Echinococcus multilocularis GPCR, family 2 0.0032 0.0282 0.028
Trichomonas vaginalis pyruvate kinase, putative 0.0036 0.0336 0.6551
Leishmania major C-8 sterol isomerase-like protein 0.0722 0.8928 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0249 0.2997 0.3351
Schistosoma mansoni hypothetical protein 0.0071 0.0772 0.3714
Brugia malayi Pyruvate kinase, muscle isozyme 0.0036 0.0336 0.0364
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.0507 1
Schistosoma mansoni Smad4 0.0017 0.0094 0.0439
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.0011 0.0019 0.0009
Schistosoma mansoni hypothetical protein 0.0032 0.0282 0.135
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0282 0.0307
Entamoeba histolytica pyruvate kinase, putative 0.0025 0.0198 0.2543
Entamoeba histolytica P-glycoprotein-5 0.001 0.0011 0.0111
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0507 1
Echinococcus granulosus geminin 0.0175 0.2074 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0048 0.0477 0.0531
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.001 0.0009 0.0028
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0011 0.0009
Trypanosoma cruzi pyruvate kinase 2, putative 0.0036 0.0336 0.0373
Schistosoma mansoni pyruvate kinase 0.0036 0.0336 0.1608
Loa Loa (eye worm) isocitrate dehydrogenase 0.0048 0.0477 0.0525
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0282 0.028
Echinococcus granulosus pyruvate kinase 0.0036 0.0336 0.1608
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0196 0.4075
Toxoplasma gondii isocitrate dehydrogenase 0.0048 0.0477 0.9407
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0196 0.3834
Trypanosoma cruzi pyruvate kinase 2, putative 0.0036 0.0336 0.0373
Toxoplasma gondii pyruvate kinase PyK1 0.0036 0.0336 0.6609
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0036 0.0336 0.6971
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0477 0.0474
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0196 0.0216
Brugia malayi MH2 domain containing protein 0.0017 0.0094 0.0092
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0282 0.135
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0507 0.2433
Loa Loa (eye worm) hypothetical protein 0.001 0.0011 0.0003
Echinococcus multilocularis ATP binding cassette sub family B 0.001 0.0009 0.0006
Entamoeba histolytica hypothetical protein 0.0071 0.0772 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0025 0.0198 0.0213
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.0507 0.0565
Brugia malayi Smad1 0.0017 0.0094 0.0092
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0048 0.0477 0.0531
Loa Loa (eye worm) hypothetical protein 0.0312 0.3792 0.4242
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0094 0.0439
Entamoeba histolytica P-glycoprotein-2 0.001 0.0011 0.0111
Loa Loa (eye worm) hypothetical protein 0.0025 0.0196 0.021
Echinococcus multilocularis smad 0.0017 0.0094 0.0091
Entamoeba histolytica P-glycoprotein-2, putative 0.001 0.0011 0.0111
Echinococcus multilocularis Smad4 0.0017 0.0094 0.0091
Giardia lamblia Kinase, CMGC MAPK 0.005 0.0507 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0048 0.0477 1
Echinococcus multilocularis pyruvate kinase 0.0036 0.0336 0.0333
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0507 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0477 0.0474
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0196 0.4075
Plasmodium falciparum pyruvate kinase 0.0036 0.0336 0.7025
Schistosoma mansoni smdr2 0.001 0.0011 0.0041
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0011 0.0009
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0048 0.0477 0.0531
Giardia lamblia Pyruvate kinase 0.0019 0.0115 0.2264
Echinococcus multilocularis pyruvate kinase 0.0036 0.0336 0.0333
Echinococcus granulosus pyruvate kinase 0.0019 0.0115 0.054
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.0507 0.0565
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0071 0.0772 0.3714
Trichomonas vaginalis pyruvate kinase, putative 0.0036 0.0336 0.6551
Echinococcus granulosus pyruvate kinase 0.0019 0.0115 0.054
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.1149 0.1275
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0011 0.0041
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.001 0.0011 0.0169
Schistosoma mansoni multidrug resistance protein 0.001 0.0011 0.0041
Brugia malayi MH2 domain containing protein 0.0249 0.2997 0.3349
Schistosoma mansoni smad 0.0017 0.0094 0.0439
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0282 0.135
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0477 0.0474
Echinococcus granulosus GPCR family 2 0.0032 0.0282 0.135
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0336 0.0367
Loa Loa (eye worm) hypothetical protein 0.001 0.0011 0.0003
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0196 0.4075
Schistosoma mansoni smad1 5 8 and 0.0017 0.0094 0.0439
Loa Loa (eye worm) hypothetical protein 0.0069 0.0748 0.0829
Loa Loa (eye worm) multidrug resistance protein 3 0.001 0.0011 0.0003
Plasmodium vivax pyruvate kinase 2, putative 0.0019 0.0115 0.236
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0094 0.0439
Brugia malayi Isocitrate dehydrogenase 0.0048 0.0477 0.0522
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0011 0.0009
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0011 0.0009
Chlamydia trachomatis pyruvate kinase 0.0036 0.0336 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0048 0.0477 0.0474
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0048 0.0477 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.0507 0.0565
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.001 0.0011 0.0003
Schistosoma mansoni hypothetical protein 0.0032 0.0282 0.135
Leishmania major pyruvate kinase 0.0036 0.0336 0.0373
Entamoeba histolytica P-glycoprotein 5, putative 0.001 0.0011 0.0111
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0507 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0196 0.0216
Brugia malayi MH1 domain containing protein 0.0017 0.0094 0.0092
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0094 0.0096
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0094 0.0096
Schistosoma mansoni hypothetical protein 0.0069 0.0748 0.3596
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0048 0.0477 0.2289
Trypanosoma brucei C-8 sterol isomerase, putative 0.0722 0.8928 1
Leishmania major p-glycoprotein 0.001 0.0011 0.001
Entamoeba histolytica hypothetical protein 0.0071 0.0772 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0048 0.0477 0.0531
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0722 0.8928 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.0507 0.0504
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.0507 0.0559
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.1149 0.1278
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0023 0.0095
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0336 0.0859
Schistosoma mansoni multidrug resistance protein 0.001 0.0011 0.0041
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.0507 0.2433
Loa Loa (eye worm) Smad1 0.0017 0.0094 0.0096
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.001 0.0011 0.0169
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0507 1
Toxoplasma gondii pyruvate kinase PyKII 0.0019 0.0115 0.2221
Brugia malayi hypothetical protein 0.0016 0.0085 0.0082
Mycobacterium ulcerans pyruvate kinase 0.0036 0.0336 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0048 0.0477 0.0474
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0048 0.0477 0.2289
Loa Loa (eye worm) hypothetical protein 0.0369 0.4505 0.5041
Trypanosoma brucei pyruvate kinase 1 0.0036 0.0336 0.0373
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0722 0.8928 1
Echinococcus multilocularis multidrug resistance protein 1 0.001 0.0011 0.0009
Echinococcus multilocularis pyruvate kinase 0.0029 0.024 0.0237
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0011 0.0041
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0094 0.0091
Echinococcus multilocularis pyruvate kinase 0.0019 0.0115 0.0112
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0071 0.0772 0.0769
Echinococcus granulosus mitogen activated protein kinase 0.005 0.0507 0.2433
Echinococcus granulosus Smad4 0.0017 0.0094 0.0439
Trypanosoma brucei protein kinase, putative 0.005 0.0507 0.0565
Trypanosoma brucei pyruvate kinase 1, putative 0.0036 0.0336 0.0373
Brugia malayi isocitrate dehydrogenase 0.0048 0.0477 0.0522
Echinococcus multilocularis pyruvate kinase 0.0019 0.0115 0.0112
Schistosoma mansoni hypothetical protein 0.0011 0.0023 0.0095
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.0507 0.0565
Schistosoma mansoni hypothetical protein 0.0032 0.0282 0.135
Schistosoma mansoni hypothetical protein 0.0175 0.2074 1
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.001 0.0011 0.001
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0011 0.0041
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0011 0.0041
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0507 0.0565
Plasmodium vivax pyruvate kinase, putative 0.0036 0.0336 0.7025
Brugia malayi MAP kinase sur-1 0.005 0.0507 0.0556
Schistosoma mansoni hypothetical protein 0.0175 0.2074 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0507 0.0565
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0282 0.028
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0023 0.002
Schistosoma mansoni hypothetical protein 0.0032 0.0282 0.135
Giardia lamblia Pyruvate kinase 0.0036 0.0336 0.6628
Loa Loa (eye worm) hypothetical protein 0.0025 0.0198 0.0213
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.1149 0.1275
Loa Loa (eye worm) transcription factor SMAD2 0.0249 0.2997 0.3351
Schistosoma mansoni smad1 5 8 and 0.0017 0.0094 0.0439
Brugia malayi hypothetical protein 0.0071 0.0772 0.0853
Echinococcus multilocularis multidrug resistance protein 1 0.001 0.0011 0.0009
Loa Loa (eye worm) hypothetical protein 0.0722 0.8928 1
Schistosoma mansoni transcription factor LCR-F1 0.0071 0.0772 0.3714
Leishmania major hypothetical protein, conserved 0.0025 0.0196 0.0216
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0048 0.0477 0.0531
Brugia malayi hypothetical protein 0.0025 0.0196 0.0207
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.0507 0.0565
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0048 0.0477 1
Toxoplasma gondii isocitrate dehydrogenase 0.0048 0.0477 0.9407
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0094 0.0439
Onchocerca volvulus 0.0312 0.3792 1
Echinococcus multilocularis geminin 0.0175 0.2074 0.2072
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0011 0.0041
Schistosoma mansoni smad1 5 8 and 0.0017 0.0094 0.0439
Brugia malayi MH2 domain containing protein 0.0017 0.0094 0.0092
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0011 0.0009
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0336 0.0367
Loa Loa (eye worm) hypothetical protein 0.0101 0.1149 0.1278
Echinococcus multilocularis pyruvate kinase 0.0019 0.0115 0.0112
Schistosoma mansoni pyruvate kinase 0.0019 0.0115 0.054
Schistosoma mansoni pyruvate kinase 0.0036 0.0336 0.1608
Entamoeba histolytica hypothetical protein 0.0071 0.0772 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.0036 0.0336 0.5
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0282 0.0304
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0336 0.0859
Entamoeba histolytica P-glyco protein 6, putative 0.001 0.0011 0.0111

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 50 uM Cytotoxicity against human HepG2 cells after 48 hrs by Alamar Blue assay ChEMBL. 24354316
EC50 (functional) = 0.002 uM Antiparasitic activity against Trypanosoma brucei brucei BF427 assessed as growth inhibition by Alamar Blue assay ChEMBL. 24354316

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 24354316

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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