Detailed information for compound 1331828

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 595.016 | Formula: C24H18ClF3N6O3S2
  • H donors: 2 H acceptors: 7 LogP: 5.97 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccc(cc1NC(=O)CSc1nc(O)c2c(n1)nc(cc2C(F)(F)F)c1cccs1)Cl.O=CN(C)C
  • InChi: 1S/C21H11ClF3N5O2S2.C3H7NO/c22-11-4-3-10(8-26)13(6-11)27-16(31)9-34-20-29-18-17(19(32)30-20)12(21(23,24)25)7-14(28-18)15-2-1-5-33-15;1-4(2)3-5/h1-7H,9H2,(H,27,31)(H,28,29,30,32);3H,1-2H3
  • InChiKey: XMYBYLBJUXFIPS-UHFFFAOYSA-N  

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 nucleotide-binding oligomerization domain containing 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus transcription factor btf3 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
Trypanosoma brucei 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
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
Toxoplasma gondii NAC domain-containing protein 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
Plasmodium vivax basic transcription factor 3b, 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
Plasmodium falciparum basic transcription factor 3b, 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
Loa Loa (eye worm) ICD-1 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
Theileria parva transcription factor BTF3, 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
Leishmania infantum basic transcription factor 3a, putative 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
Leishmania mexicana basic transcription factor 3a, 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
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania braziliensis basic transcription factor 3a, putative 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
Neospora caninum hypothetical protein 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
Echinococcus multilocularis transcription factor btf3 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
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
Plasmodium berghei transcription factor 3b, putative 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 cruzi transcription factor btf3, 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
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

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
Trypanosoma cruzi transcription factor btf3, putative 0.0042 1 0.5
Schistosoma mansoni transcription factor btf3 0.0042 1 1
Onchocerca volvulus Cell death protein 3 homolog 0.0037 0 0.5
Plasmodium vivax basic transcription factor 3b, putative 0.0042 1 0.5
Echinococcus multilocularis transcription factor btf3 0.0042 1 1
Echinococcus granulosus transcription factor btf3 0.0042 1 1
Leishmania major basic transcription factor 3a, putative 0.0042 1 0.5
Entamoeba histolytica hypothetical protein 0.0042 1 0.5
Trypanosoma cruzi transcription factor btf3, putative 0.0042 1 0.5
Toxoplasma gondii NAC domain-containing protein 0.0042 1 0.5
Loa Loa (eye worm) ICD-1 protein 0.0042 1 1
Trypanosoma brucei transcription factor BTF3, putative 0.0042 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0042 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0042 1 0.5
Onchocerca volvulus 0.0037 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0042 1 0.5
Plasmodium falciparum basic transcription factor 3b, putative 0.0042 1 0.5
Entamoeba histolytica transcription factor BTF3, putative 0.0042 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 4.972 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
EC50 (functional) = 5.63 uM PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD1. uHTS luminescence assay for the identification of compounds that inhibit NOD1, utilizing an NF-kB-mediated luciferase reporter gene activity as a measure of NOD1 modulation (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1849, AID1852, AID2250, AID2255, AID2260, AID2261, AID2264, AID2333, AID2334, AID2335, AID2337, AID2466, AID2469, AID2475, AID2483, AID2485, AID2503, AID2505, AID2789, AID2792, AID2793, AID2798, AID2799, AID2800, AID2801] ChEMBL. No reference
EC50 (functional) = 8.42 uM PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799] ChEMBL. No reference
EC50 (functional) > 150 um PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)] ChEMBL. No reference
IC50 (functional) = 6.223 uM PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2 in MDP treated cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1579, AID1849, AID2260, AID2335, AID2469, AID2503, AID2800] ChEMBL. No reference
IC50 (functional) = 9.548 uM PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TNFa-specific NF-kB induction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2337] ChEMBL. No reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic compounds among compounds active in NOD1 cell inhibition assay. Cytotoxicity counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2466, AID2469, AID2475, AID2503, AID2793, AID2798, AID2799, AID2800] ChEMBL. No reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic compounds among compounds active in NOD2 cell inhibition assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1579, AID2260, AID2334, AID2335, AID2475, AID2503, AID2799, AID2800] ChEMBL. No reference
Potency (functional) 18.526 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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