Detailed information for compound 1313376

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.512 | Formula: C22H23F2N5O2S
  • H donors: 2 H acceptors: 4 LogP: 3.65 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(c(c1)F)F)CNC(=O)C1CCN(CC1)c1ncnc2c1c(C)c(s2)C
  • InChi: 1S/C22H23F2N5O2S/c1-12-13(2)32-22-19(12)20(26-11-27-22)29-7-5-14(6-8-29)21(31)25-10-18(30)28-15-3-4-16(23)17(24)9-15/h3-4,9,11,14H,5-8,10H2,1-2H3,(H,25,31)(H,28,30)
  • InChiKey: XBKCOZGNMISUJK-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
Streptococcus pyogenes serotype M1 Streptokinase A Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania mexicana basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus multilocularis transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans similar to S. cerevisiae GAL4 enhancer protein EGD1 (YPL037C) subunit alpha of the nascent polypeptide-associated chaperone comp Get druggable targets OG5_127333 All targets in OG5_127333
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Cryptosporidium parvum BTF domain, basal transcription factor Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma brucei transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Brugia malayi beta-NAC-like protein Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania major basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus granulosus transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium knowlesi basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania braziliensis basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Theileria parva transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium yoelii basic transcription factor 3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Plasmodium berghei transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Candida albicans similar to S. cerevisiae GAL4 enhancer protein EGD1 (YPL037C) subunit alpha of the nascent polypeptide-associated chaperone comp Get druggable targets OG5_127333 All targets in OG5_127333
Entamoeba histolytica transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma cruzi transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Babesia bovis NAC domain containing protein Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania infantum basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma brucei gambiense nascent polypeptide associated complex alpha subunit, putative Get druggable targets OG5_127333 All targets in OG5_127333
Loa Loa (eye worm) ICD-1 protein Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium vivax basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Toxoplasma gondii NAC domain-containing protein Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma mansoni transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium falciparum basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma japonicum ko:K01527 nascent polypeptide-associated complex subunit beta, putative Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania donovani transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Neospora caninum hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma cruzi transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Cryptosporidium hominis NAC domain protein Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0075 0.8303 0.8241
Entamoeba histolytica hypothetical protein 0.0043 0.4375 1
Entamoeba histolytica transcription factor BTF3, putative 0.0042 0.4224 0.9587
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.6434 0.631
Echinococcus granulosus transcription factor btf3 0.0042 0.4224 0.417
Loa Loa (eye worm) hypothetical protein 0.0041 0.4093 0.3877
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0731 0.1731
Plasmodium vivax basic transcription factor 3b, putative 0.0042 0.4224 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.1376 0.1562
Brugia malayi hypothetical protein 0.0043 0.4375 0.4179
Onchocerca volvulus 0.0035 0.3297 0.0723
Loa Loa (eye worm) sema domain-containing protein 0.0032 0.2907 0.2647
Loa Loa (eye worm) hypothetical protein 0.0032 0.2907 0.2647
Schistosoma mansoni hypothetical protein 0.0019 0.1376 0.1562
Schistosoma mansoni hypothetical protein 0.0019 0.1376 0.1562
Schistosoma mansoni cpg binding protein 0.0037 0.354 0.4199
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.4224 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.4375 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.1376 0.106
Echinococcus multilocularis transcription factor btf3 0.0042 0.4224 0.417
Loa Loa (eye worm) hypothetical protein 0.0014 0.0731 0.0392
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.6434 0.6304
Schistosoma mansoni plexin 0.0044 0.443 0.5283
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.4224 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.2907 0.2647
Brugia malayi Sema domain containing protein 0.0032 0.2907 0.266
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0014 0.0731 0.1731
Schistosoma mansoni hypothetical protein 0.0014 0.0731 0.0777
Loa Loa (eye worm) hypothetical protein 0.0032 0.2907 0.2647
Brugia malayi Sema domain containing protein 0.0032 0.2907 0.266
Brugia malayi hypothetical protein 0.0032 0.2907 0.266
Echinococcus multilocularis GPCR, family 2 0.0019 0.1376 0.1294
Echinococcus multilocularis plexin a4 0.0089 1 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.7111 1
Entamoeba histolytica hypothetical protein 0.0043 0.4375 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.4375 0.4322
Echinococcus multilocularis hypothetical protein 0.0032 0.2907 0.284
Schistosoma mansoni hypothetical protein 0.0043 0.4375 0.5215
Loa Loa (eye worm) hypothetical protein 0.0014 0.0731 0.0392
Brugia malayi Latrophilin receptor protein 2 0.0019 0.1376 0.1076
Schistosoma mansoni plexin 0.0075 0.8303 1
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.4224 1
Loa Loa (eye worm) hypothetical protein 0.006 0.6434 0.6304
Schistosoma mansoni hypothetical protein 0.0044 0.443 0.5283
Loa Loa (eye worm) plexin A 0.0089 1 1
Loa Loa (eye worm) sema domain-containing protein 0.0032 0.2907 0.2647
Brugia malayi CXXC zinc finger family protein 0.0035 0.3297 0.3064
Onchocerca volvulus 0.0075 0.8303 1
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0014 0.0731 0.1731
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.1376 0.1294
Entamoeba histolytica protein kinase domain containing protein 0.0017 0.1185 0.1245
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.3297 0.3052
Loa Loa (eye worm) hypothetical protein 0.0032 0.2907 0.2647
Echinococcus multilocularis cpg binding protein 0.0037 0.354 0.348
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0731 0.1731
Echinococcus granulosus semaphorin 5B 0.0032 0.2907 0.284
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0014 0.0731 0.1731
Schistosoma mansoni fibrocystin l 0.0014 0.0731 0.0777
Brugia malayi IPT/TIG domain containing protein 0.0014 0.0731 0.0409
Loa Loa (eye worm) hypothetical protein 0.0044 0.443 0.4226
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.4375 0.5215
Brugia malayi DNA-binding protein LAG-1 0.0014 0.0731 0.0409
Trypanosoma brucei transcription factor BTF3, putative 0.0042 0.4224 0.5
Echinococcus granulosus GPCR family 2 0.0019 0.1376 0.1294
Echinococcus granulosus exocyst complex component 2 0.0014 0.0731 0.0644
Leishmania major basic transcription factor 3a, putative 0.0042 0.4224 0.5
Schistosoma mansoni transcription factor btf3 0.0042 0.4224 0.5032
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0731 0.1731
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.1376 0.1294
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0731 0.1731
Entamoeba histolytica hypothetical protein 0.0043 0.4375 1
Echinococcus multilocularis transcription factor collier 0.0014 0.0731 0.0644
Schistosoma mansoni hypothetical protein 0.0032 0.2907 0.3427
Entamoeba histolytica tyrosin kinase, putative 0.0017 0.1185 0.1245
Schistosoma mansoni cpg binding protein 0.0037 0.354 0.4199
Loa Loa (eye worm) ICD-1 protein 0.0042 0.4224 0.4013
Schistosoma mansoni hypothetical protein 0.0014 0.0731 0.0777
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.1376 0.1076
Loa Loa (eye worm) hypothetical protein 0.0014 0.0731 0.0392
Echinococcus granulosus transcription factor collier 0.0014 0.0731 0.0644
Brugia malayi beta-NAC-like protein 0.0042 0.4224 0.4023
Echinococcus granulosus plexin a4 0.0089 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.1376 0.106
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0731 0.1731
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.4375 0.4322
Echinococcus multilocularis semaphorin 5B 0.0032 0.2907 0.284
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.4224 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.2907 0.2647
Brugia malayi Probable exocyst complex component Sec5 0.0014 0.0731 0.0409
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.1376 0.1294
Schistosoma mansoni hypothetical protein 0.0019 0.1376 0.1562
Schistosoma mansoni hypothetical protein 0.0041 0.4093 0.4872
Brugia malayi hypothetical protein 0.0032 0.2907 0.266
Schistosoma mansoni hypothetical protein 0.0032 0.2907 0.3427
Loa Loa (eye worm) hypothetical protein 0.0014 0.0731 0.0392
Echinococcus multilocularis exocyst complex component 2 0.0014 0.0731 0.0644
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0731 0.1731
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.4093 0.3887
Schistosoma mansoni semaphorin 5-related 0.0032 0.2907 0.3427
Plasmodium falciparum basic transcription factor 3b, putative 0.0042 0.4224 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0353 0.0262
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.6434 0.631
Echinococcus granulosus cpg binding protein 0.0037 0.354 0.348
Brugia malayi Plexin repeat family protein 0.0075 0.8303 0.8244
Entamoeba histolytica hypothetical protein 0.0042 0.4224 0.9587
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0014 0.0731 0.1731
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0014 0.0731 0.1731
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0731 0.1731
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.8077 0.9724
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.4224 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0353 0.0262
Schistosoma mansoni cpg binding protein 0.0035 0.3297 0.3903
Echinococcus granulosus semaphorin 1A 0.0032 0.2907 0.284
Loa Loa (eye worm) hypothetical protein 0.0032 0.2907 0.2647
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.1376 0.1294

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5.065 um PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)] ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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