Detailed information for compound 1261786

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 329.326 | Formula: C17H16FN3O3
  • H donors: 2 H acceptors: 4 LogP: 1.04 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1cn(c2c1cc(nc2)C(=O)N(O)C)Cc1ccc(cc1)F
  • InChi: 1S/C17H16FN3O3/c1-20(24)17(23)15-6-14-12(10-22)9-21(16(14)7-19-15)8-11-2-4-13(18)5-3-11/h2-7,9,22,24H,8,10H2,1H3
  • InChiKey: MEIYUWJOHPFCMU-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
Human immunodeficiency virus 1 Integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
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 D-aminoacylase, putative 0.0036 0.0776 0.0972
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.1589 0.1589
Leishmania major hypothetical protein, conserved 0.0036 0.0776 0.345
Loa Loa (eye worm) hypothetical protein 0.0191 0.5713 0.5655
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.1589 0.1589
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0451 0.2406
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0451 0.4017
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0451 0.2406
Schistosoma mansoni hypothetical protein 0.0016 0.0134 0.0134
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0348 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0845 0.0845
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0234 0.7054 0.7054
Echinococcus multilocularis Aminotransferase class III 0.0023 0.0361 0.0361
Echinococcus granulosus survival motor neuron protein 1 0.0251 0.7597 0.7597
Loa Loa (eye worm) hypothetical protein 0.0036 0.0776 0.0651
Echinococcus multilocularis ornithine aminotransferase 0.0023 0.0361 0.0361
Mycobacterium ulcerans hypothetical protein 0.0036 0.0776 0.0945
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0776 0.0972
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0234 0.7054 0.9273
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0776 0.0631
Brugia malayi hypothetical protein 0.0017 0.0161 0.0037
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0845 0.0845
Echinococcus granulosus importin subunit beta 1 0.0031 0.0604 0.0604
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0776 0.0631
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0776 0.1315
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0451 0.2406
Entamoeba histolytica hypothetical protein 0.0025 0.0421 0.1464
Brugia malayi follicle stimulating hormone receptor 0.0231 0.6984 0.9179
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1589 0.2795
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0776 0.0631
Echinococcus multilocularis GPCR, family 2 0.0016 0.0134 0.0134
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0161 0.4753 1
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0421 0.0165
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.1258 0.1506
Schistosoma mansoni hypothetical protein 0.0016 0.0134 0.0134
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0421 0.0165
Loa Loa (eye worm) hypothetical protein 0.0036 0.0776 0.0651
Mycobacterium ulcerans hypothetical protein 0.0161 0.4753 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1216 0.1096
Plasmodium falciparum ornithine aminotransferase 0.0023 0.0361 0.0512
Schistosoma mansoni hypothetical protein 0.0038 0.0845 0.0845
Mycobacterium tuberculosis Possible penicillin-binding protein 0.023 0.6934 1
Echinococcus granulosus ornithine aminotransferase 0.0023 0.0361 0.0361
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0421 0.1699
Mycobacterium tuberculosis Conserved protein 0.0036 0.0776 0.0631
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.1589 0.1868
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0234 0.7054 0.7054
Schistosoma mansoni hypothetical protein 0.0051 0.1258 0.1258
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0776 0.0972
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0231 0.6984 0.6944
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0776 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0604 0.0477
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0776 0.0631
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0776 0.086
Toxoplasma gondii ABC1 family protein 0.0036 0.0776 0.345
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0161 0.4753 0.6681
Leishmania major hypothetical protein, conserved 0.0026 0.0451 0.083
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0776 0.0776
Brugia malayi beta-lactamase family protein 0.0036 0.0776 0.086
Schistosoma mansoni hypothetical protein 0.0125 0.3604 0.3604
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0023 0.0361 0.0361
Plasmodium vivax ornithine aminotransferase, putative 0.0023 0.0361 0.0307
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0023 0.0361 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0234 0.7054 0.7014
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0776 0.0776
Plasmodium falciparum importin beta, putative 0.0031 0.0604 1
Brugia malayi hypothetical protein 0.0026 0.0451 0.0425
Mycobacterium ulcerans beta-lactamase 0.0036 0.0776 0.0945
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0604 0.0604
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0348 0.0287
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0604 0.2067
Plasmodium vivax importin-beta 2, putative 0.0031 0.0604 0.5989
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0451 0.4017
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0845 0.0845
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0023 0.0361 0.0106
Brugia malayi beta-lactamase 0.0036 0.0776 0.086
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0776 1
Brugia malayi hypothetical protein 0.0038 0.0845 0.0953
Brugia malayi beta-lactamase family protein 0.0036 0.0776 0.086
Echinococcus granulosus GPCR family 2 0.0016 0.0134 0.0134
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.1589 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1589 0.2795
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.1589 0.1589
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0776 0.0776
Schistosoma mansoni survival motor neuron protein 0.0051 0.1258 0.1258
Schistosoma mansoni ran 0.0022 0.0348 0.0348
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.1589 1
Echinococcus multilocularis survival motor neuron protein 1 0.0251 0.7597 0.7597
Echinococcus granulosus Aminotransferase class III 0.0023 0.0361 0.0361
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0191 0.5713 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0776 0.0972
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0234 0.7054 0.7054
Brugia malayi RNA, U transporter 1 0.0087 0.2395 0.3029
Entamoeba histolytica hypothetical protein 0.0038 0.0845 1
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0776 0.0945
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0134 0.0134
Onchocerca volvulus 0.0051 0.1258 0.0975
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.1589 0.1589
Echinococcus multilocularis ornithine aminotransferase 0.0023 0.0361 0.0361
Loa Loa (eye worm) beta-lactamase 0.0036 0.0776 0.0651
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0776 0.0631
Mycobacterium ulcerans lipase LipD 0.0036 0.0776 0.0945
Mycobacterium leprae Probable lipase LipE 0.0036 0.0776 0.0945
Loa Loa (eye worm) hypothetical protein 0.0036 0.0776 0.0651
Echinococcus multilocularis snurportin 1 0.0326 1 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0348 0.0348
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0776 0.0631
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0604 0.0787
Schistosoma mansoni ran 0.0022 0.0348 0.0348
Loa Loa (eye worm) hypothetical protein 0.0034 0.0715 0.0589
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0421 0.0165
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0234 0.7054 0.7054
Brugia malayi Importin beta-1 subunit 0.0031 0.0604 0.063
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0776 0.0972
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0776 0.0945
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0348 0.0217
Schistosoma mansoni hypothetical protein 0.0034 0.0715 0.0715
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0023 0.0361 0.5
Entamoeba histolytica hypothetical protein 0.0038 0.0845 1
Schistosoma mansoni hypothetical protein 0.0326 1 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.7597 0.7564
Mycobacterium tuberculosis Conserved protein 0.0036 0.0776 0.0631
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0234 0.7054 0.7054
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1216 0.1449
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0134 0.0134
Loa Loa (eye worm) hypothetical protein 0.0036 0.0776 0.0651
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1589 0.2795
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0776 0.0631
Trichomonas vaginalis esterase, putative 0.0036 0.0776 0.0972
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0326 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0776 1
Entamoeba histolytica hypothetical protein 0.0038 0.0845 1
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0451 0.083
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0023 0.0361 0.0304
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0776 0.0776
Schistosoma mansoni hypothetical protein 0.0016 0.0134 0.0134
Brugia malayi hypothetical protein 0.0251 0.7597 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1216 0.1449
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0776 0.0945
Loa Loa (eye worm) hypothetical protein 0.0036 0.0776 0.0651
Loa Loa (eye worm) hypothetical protein 0.005 0.1216 0.1096
Trypanosoma brucei RNA helicase, putative 0.0125 0.3604 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0604 0.0787
Mycobacterium tuberculosis Probable aminotransferase 0.0161 0.4753 0.6681
Schistosoma mansoni importin beta-1 0.0031 0.0604 0.0604
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0234 0.7054 0.7054
Entamoeba histolytica hypothetical protein 0.0038 0.0845 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.0776 0.0631
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0348 0.0348
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0451 0.0316
Leishmania major importin beta-1 subunit, putative 0.0025 0.0421 0.0586
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0161 0.4753 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0776 0.0651
Loa Loa (eye worm) hypothetical protein 0.0026 0.0451 0.0321
Loa Loa (eye worm) hypothetical protein 0.0036 0.0776 0.0651
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0134 0.0134
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0134 0.0134
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0161 0.4753 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0234 0.7054 0.7054
Schistosoma mansoni hypothetical protein 0.0016 0.0134 0.0134
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0715 0.0778
Brugia malayi N-terminal motif family protein 0.0191 0.5713 0.7476

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 266 uM Cytotoxicity against human CEM-SS cells by XTT assay ChEMBL. 21036042
IC50 (binding) = 145 nM Inhibition of HIV1 RF integrase after 50 mins by strand transfer scintillation proximity assay ChEMBL. 21036042

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.

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