Detailed information for compound 1544067

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.957 | Formula: C21H25ClFN3O4S
  • H donors: 1 H acceptors: 3 LogP: 3.26 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(CC1)N(S(=O)(=O)c1ccc(cc1)NC(=O)COc1ccc(cc1Cl)F)C
  • InChi: 1S/C21H25ClFN3O4S/c1-25-11-9-17(10-12-25)26(2)31(28,29)18-6-4-16(5-7-18)24-21(27)14-30-20-8-3-15(23)13-19(20)22/h3-8,13,17H,9-12,14H2,1-2H3,(H,24,27)
  • InChiKey: LMQHWPIBKGQBEF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii putative AP endonuclease-related 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
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein 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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, 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
Leishmania donovani apurinic/apyrimidinic endonuclease-redox 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Trichomonas vaginalis ap endonuclease, putative 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
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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 mansoni ap endonuclease 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
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Toxoplasma gondii exonuclease III APE 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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 japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical 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
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
Onchocerca volvulus Huntingtin homolog 0.012 0.7785 1
Plasmodium vivax glutathione reductase, putative 0.0046 0.1893 1
Schistosoma mansoni transient receptor potential channel 0.0095 0.5791 0.5791
Echinococcus granulosus short transient receptor potential channel 6 0.0063 0.3218 0.3966
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.5588 1
Echinococcus granulosus lamin dm0 0.0053 0.2414 0.2975
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.5588 0.6888
Loa Loa (eye worm) hypothetical protein 0.0025 0.0151 0.0186
Loa Loa (eye worm) hypothetical protein 0.0041 0.147 0.1812
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Echinococcus granulosus transient receptor potential ion channel A 0.0092 0.5538 0.6827
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.5588 1
Loa Loa (eye worm) hypothetical protein 0.006 0.2989 0.3684
Schistosoma mansoni hypothetical protein 0.0041 0.147 0.147
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.1893 0.2333
Giardia lamblia Kinase, PLK 0.0093 0.5588 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.6637 0.8756
Schistosoma mansoni tar DNA-binding protein 0.0124 0.8112 0.8112
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Trypanosoma brucei trypanothione reductase 0.0046 0.1893 0.3388
Echinococcus multilocularis lamin dm0 0.0053 0.2414 0.2975
Schistosoma mansoni kinase 0.0047 0.1949 0.1949
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.6637 0.8756
Brugia malayi Transient-receptor-potential like protein 0.0035 0.1017 0.1253
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.5588 1
Plasmodium falciparum glutathione reductase 0.0046 0.1893 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.5588 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0124 0.8112 1
Echinococcus granulosus lamin 0.0053 0.2414 0.2975
Echinococcus multilocularis musashi 0.0053 0.2414 0.2975
Loa Loa (eye worm) hypothetical protein 0.012 0.7785 0.9596
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.5588 0.6888
Brugia malayi RNA binding protein 0.0124 0.8112 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.5588 0.6888
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.5588 1
Schistosoma mansoni intermediate filament proteins 0.0053 0.2414 0.2414
Echinococcus granulosus short transient receptor potential channel 6 0.0063 0.3218 0.3966
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2989 0.3684
Loa Loa (eye worm) hypothetical protein 0.0095 0.5791 0.7139
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.147 0.1812
Loa Loa (eye worm) hypothetical protein 0.0025 0.0151 0.0186
Schistosoma mansoni tar DNA-binding protein 0.0124 0.8112 0.8112
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0053 0.2414 0.2975
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.5588 1
Brugia malayi glutathione reductase 0.0046 0.1893 0.2333
Schistosoma mansoni transient receptor potential channel 4 0.0095 0.5791 0.5791
Brugia malayi intermediate filament protein 0.0053 0.2414 0.2975
Loa Loa (eye worm) hypothetical protein 0.0052 0.2336 0.288
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.6637 0.8756
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.5588 1
Echinococcus granulosus intermediate filament protein 0.0053 0.2414 0.2975
Loa Loa (eye worm) hypothetical protein 0.0026 0.0228 0.0281
Loa Loa (eye worm) hypothetical protein 0.0053 0.2414 0.2975
Schistosoma mansoni tar DNA-binding protein 0.0124 0.8112 0.8112
Loa Loa (eye worm) RNA binding protein 0.0124 0.8112 1
Onchocerca volvulus Huntingtin homolog 0.012 0.7785 1
Schistosoma mansoni transient receptor potential channel 0.0063 0.3218 0.3218
Schistosoma mansoni lamin 0.0053 0.2414 0.2414
Echinococcus multilocularis lamin 0.0053 0.2414 0.2975
Loa Loa (eye worm) intermediate filament protein 0.0053 0.2414 0.2975
Echinococcus granulosus TRP transient receptor potential channel 0.0035 0.1017 0.1253
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.1893 0.2333
Loa Loa (eye worm) hypothetical protein 0.006 0.2964 0.3654
Mycobacterium tuberculosis Probable reductase 0.0106 0.6637 0.8756
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0035 0.1017 0.1253
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0118 0.758 1
Loa Loa (eye worm) TAR-binding protein 0.0124 0.8112 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.5588 0.6888
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.1893 0.2497
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.5588 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0118 0.758 1
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.1852 0.3314
Echinococcus multilocularis transient receptor potential gamma protein 0.0095 0.5791 0.7139
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.6637 0.8756
Loa Loa (eye worm) hypothetical protein 0.0032 0.0763 0.0941
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.1893 1
Brugia malayi RNA recognition motif domain containing protein 0.0124 0.8112 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2989 0.3684
Brugia malayi Intermediate filament tail domain containing protein 0.0053 0.2414 0.2975
Brugia malayi hypothetical protein 0.012 0.7785 0.9596
Echinococcus granulosus transient receptor potential gamma protein 0.0095 0.5791 0.7139
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.6637 0.8756
Trypanosoma brucei polo-like protein kinase 0.0093 0.5588 1
Brugia malayi cytoplasmic intermediate filament protein 0.0028 0.0452 0.0558
Schistosoma mansoni tar DNA-binding protein 0.0124 0.8112 0.8112
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.5588 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.1893 0.3388
Schistosoma mansoni lamin 0.0053 0.2414 0.2414
Echinococcus multilocularis transient receptor potential ion channel A 0.0092 0.5538 0.6827
Loa Loa (eye worm) hypothetical protein 0.0035 0.1017 0.1253
Mycobacterium tuberculosis Probable oxidoreductase 0.0118 0.758 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0063 0.3218 0.3966
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0118 0.758 1
Leishmania major trypanothione reductase 0.0046 0.1893 0.3388
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0028 0.0452 0.0558
Schistosoma mansoni transient receptor potential channel 0.0063 0.3218 0.3218
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.5588 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.5588 1
Brugia malayi Thioredoxin reductase 0.0046 0.1893 0.2333
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2989 0.3684
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0026 0.0228 0.0281
Toxoplasma gondii thioredoxin reductase 0.0046 0.1893 1
Loa Loa (eye worm) hypothetical protein 0.012 0.7785 0.9596
Schistosoma mansoni tar DNA-binding protein 0.0124 0.8112 0.8112
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.5588 0.5588
Plasmodium falciparum thioredoxin reductase 0.0046 0.1893 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.5588 0.5909
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0026 0.0228 0.0281
Loa Loa (eye worm) glutathione reductase 0.0046 0.1893 0.2333
Echinococcus multilocularis short transient receptor potential channel 6 0.0063 0.3218 0.3966
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.1852 0.3314
Echinococcus multilocularis tar DNA binding protein 0.0124 0.8112 1
Echinococcus granulosus tar DNA binding protein 0.0124 0.8112 1
Brugia malayi TAR-binding protein 0.0124 0.8112 1
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.1893 0.2333

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.9728 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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) 18.526 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) 31.6228 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 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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