Detailed information for compound 1406172

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 583.682 | Formula: C26H29N7O5S2
  • H donors: 2 H acceptors: 9 LogP: 2.61 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc(cc1)Cn1nnc2c1nc(nc2O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)S(=O)(=O)NC1CC1
  • InChi: 1S/C26H29N7O5S2/c1-17-2-4-18(5-3-17)16-33-25-23(29-31-33)26(34)28-24(27-25)19-12-14-32(15-13-19)40(37,38)22-10-8-21(9-11-22)39(35,36)30-20-6-7-20/h2-5,8-11,19-20,30H,6-7,12-16H2,1H3,(H,27,28,34)
  • InChiKey: CWSURPCMVRAAII-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
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens sphingomyelin phosphodiesterase 1, acid lysosomal Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128629 All targets in OG5_128629
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis voltage gated potassium channel 0.0141 0.0637 0.0637
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.0159 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0327 0.2798 1
Loa Loa (eye worm) hypothetical protein 0.01 0.0159 0.0567
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0117 0.0358 0.1163
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0117 0.0358 0.1163
Schistosoma mansoni voltage-gated potassium channel 0.0165 0.0921 0.2994
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0117 0.0358 0.0358
Schistosoma mansoni voltage-gated potassium channel 0.0141 0.0637 0.2071
Schistosoma mansoni voltage-gated potassium channel 0.0141 0.0637 0.2071
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0165 0.0921 0.0921
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0117 0.0358 0.0358
Schistosoma mansoni voltage-gated potassium channel 0.0106 0.0236 0.0766
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.0196 0.1278 0.4566
Echinococcus granulosus voltage gated potassium channel 0.0141 0.0637 0.0637
Schistosoma mansoni voltage-gated potassium channel 0.0117 0.0358 0.1163
Schistosoma mansoni 60S ribosomal protein L21 0.0106 0.0236 0.0766
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0196 0.1278 0.1278
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0141 0.0637 0.2278
Echinococcus multilocularis hyperpolarization activated cyclic 0.0117 0.0358 0.0358
Loa Loa (eye worm) voltage-gated potassium channel 0.0114 0.0322 0.1152
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0117 0.0358 0.1163
Loa Loa (eye worm) hypothetical protein 0.0292 0.2396 0.8564
Schistosoma mansoni voltage-gated potassium channel 0.0351 0.3077 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0141 0.0637 0.0637
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0117 0.0358 0.0358
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0117 0.0358 0.1163
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0162 0.0878 0.0878
Loa Loa (eye worm) hypothetical protein 0.0117 0.0358 0.1279
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0141 0.0637 0.0637
Schistosoma mansoni voltage-gated potassium channel 0.0165 0.0921 0.2994
Schistosoma mansoni voltage-gated potassium channel 0.0351 0.3077 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0245 0.1843 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0327 0.2798 0.2798
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0327 0.2798 1
Echinococcus granulosus potassium voltage gated channel protein 0.0165 0.0921 0.0921
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0327 0.2798 0.2798
Loa Loa (eye worm) hypothetical protein 0.0141 0.0637 0.2278
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.0159 0.5
Brugia malayi Cyclic-nucleotide gated cation channel 0.0117 0.0358 0.1279
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0117 0.0358 0.1279
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0117 0.0358 0.0358
Echinococcus multilocularis hyperpolarization activated cyclic 0.0117 0.0358 0.0358
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0117 0.0358 0.0358
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.0196 0.1278 0.4151
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0117 0.0358 0.0358
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0165 0.0921 0.3293
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0245 0.1843 1
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0117 0.0358 0.1279
Echinococcus granulosus hyperpolarization activated cyclic 0.0117 0.0358 0.0358
Loa Loa (eye worm) hypothetical protein 0.0165 0.0921 0.3293
Echinococcus multilocularis potassium voltage gated channel protein 0.0165 0.0921 0.0921
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0117 0.0358 0.1163
Echinococcus granulosus hyperpolarization activated cyclic 0.0117 0.0358 0.0358
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0117 0.0358 0.0358
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.0196 0.1278 0.1278

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 23.7 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 54.4 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.4744 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.4716 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) 4.1475 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) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5878 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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) 32.6427 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (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) 70.7946 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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