Detailed information for compound 1556915

Basic information

Technical information
  • TDR Targets ID: 1556915
  • Name: T5587369
  • MW: 487.612 | Formula: C25H33N3O5S
  • H donors: 0 H acceptors: 3 LogP: 3.27 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1C(=O)N1CCN(CC1)c1ccc(cc1)OC)S(=O)(=O)N1CCCCCC1
  • InChi: 1S/C25H33N3O5S/c1-32-21-9-7-20(8-10-21)26-15-17-27(18-16-26)25(29)23-19-22(11-12-24(23)33-2)34(30,31)28-13-5-3-4-6-14-28/h7-12,19H,3-6,13-18H2,1-2H3
  • InChiKey: WVGRXEYDQUGSLD-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
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein 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
Trypanosoma brucei gambiense apurinic/apyrimidinic 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
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
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
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
Neospora caninum hypothetical protein 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
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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Theileria parva hypothetical protein 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 mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Toxoplasma gondii exonuclease III APE 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
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
Trichomonas vaginalis ap endonuclease, putative 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
Leishmania major 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
Leishmania infantum 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0529 0.384
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0529 0.384
Onchocerca volvulus 0.0036 0.042 0.5
Echinococcus granulosus tar DNA binding protein 0.0128 0.3405 0.3405
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0039 0.0529 0.0529
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.042 0.0634
Leishmania major DNA polymerase kappa, putative 0.0039 0.0529 0.384
Mycobacterium ulcerans hypothetical protein 0.0036 0.042 0.7943
Loa Loa (eye worm) beta-lactamase 0.0036 0.042 0.1234
Schistosoma mansoni terminal deoxycytidyl transferase 0.0039 0.0529 0.0529
Trypanosoma brucei unspecified product 0.0027 0.0138 0.1001
Trypanosoma cruzi DNA polymerase eta, putative 0.0066 0.1378 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0039 0.0529 0.1554
Loa Loa (eye worm) hypothetical protein 0.0036 0.042 0.1234
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.042 0.042
Loa Loa (eye worm) hypothetical protein 0.0036 0.042 0.1234
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0228 0.6623 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0128 0.3405 1
Brugia malayi RNA recognition motif domain containing protein 0.0128 0.3405 1
Mycobacterium ulcerans DNA polymerase IV 0.0039 0.0529 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0249 1
Trypanosoma brucei DNA polymerase eta, putative 0.0066 0.1378 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.042 0.0634
Trypanosoma cruzi DNA polymerase kappa, putative 0.0039 0.0529 0.384
Mycobacterium tuberculosis Conserved protein 0.0036 0.042 0.0634
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0529 0.384
Loa Loa (eye worm) hypothetical protein 0.0036 0.042 0.1234
Mycobacterium ulcerans DNA polymerase IV 0.0039 0.0529 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0027 0.0138 0.1001
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0529 0.384
Mycobacterium ulcerans lipase LipD 0.0036 0.042 0.7943
Loa Loa (eye worm) hypothetical protein 0.0036 0.042 0.1234
Brugia malayi ImpB/MucB/SamB family protein 0.0039 0.0529 0.1554
Trichomonas vaginalis esterase, putative 0.0036 0.042 0.7943
Trypanosoma brucei unspecified product 0.0027 0.0138 0.1001
Mycobacterium leprae conserved hypothetical protein 0.0036 0.042 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0039 0.0529 0.384
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0039 0.0529 0.0529
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0249 1
Brugia malayi beta-lactamase 0.0036 0.042 0.1234
Leishmania major DNA polymerase eta, putative 0.0039 0.0509 0.3693
Brugia malayi beta-lactamase family protein 0.0036 0.042 0.1234
Brugia malayi beta-lactamase family protein 0.0036 0.042 0.1234
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.042 0.042
Plasmodium vivax hypothetical protein, conserved 0.0036 0.042 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.3405 0.3405
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0529 0.384
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.042 0.7943
Trypanosoma cruzi DNA polymerase kappa, putative 0.0039 0.0529 0.384
Trichomonas vaginalis DNA polymerase eta, putative 0.0039 0.0529 1
Brugia malayi hypothetical protein 0.003 0.0249 0.0731
Onchocerca volvulus 0.0036 0.042 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0039 0.0529 1
Trypanosoma brucei DNA polymerase IV, putative 0.0039 0.0529 0.384
Mycobacterium tuberculosis Conserved protein 0.0036 0.042 0.0634
Schistosoma mansoni tar DNA-binding protein 0.0128 0.3405 0.3405
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0529 0.384
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0039 0.0509 1
Loa Loa (eye worm) TAR-binding protein 0.0128 0.3405 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0249 0.592
Mycobacterium leprae Probable lipase LipE 0.0036 0.042 0.5
Echinococcus multilocularis dna polymerase eta 0.0066 0.1378 0.1378
Mycobacterium ulcerans beta-lactamase 0.0036 0.042 0.7943
Trypanosoma brucei DNA polymerase IV, putative 0.0039 0.0529 0.384
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.042 0.7943
Schistosoma mansoni tar DNA-binding protein 0.0128 0.3405 0.3405
Brugia malayi TAR-binding protein 0.0128 0.3405 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.042 0.0634
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.042 0.0634
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.042 0.042
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.042 0.305
Giardia lamblia DINP protein human, muc B family 0.0039 0.0529 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0027 0.0138 0.1001
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0529 0.384
Onchocerca volvulus 0.0036 0.042 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.042 0.7943
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.042 0.0634
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.042 0.7943
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0249 0.1806
Brugia malayi ImpB/MucB/SamB family protein 0.0066 0.1378 0.4046
Echinococcus multilocularis dna polymerase kappa 0.0039 0.0529 0.0529
Loa Loa (eye worm) hypothetical protein 0.0036 0.042 0.1234
Leishmania major hypothetical protein, conserved 0.0036 0.042 0.305
Trypanosoma brucei unspecified product 0.0039 0.0529 0.384
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.042 0.1234
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0039 0.0529 0.0529
Entamoeba histolytica deoxycytidyl transferase, putative 0.0039 0.0529 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.042 0.1234
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0529 0.384
Brugia malayi RNA binding protein 0.0128 0.3405 1
Leishmania major hypothetical protein, conserved 0.003 0.0249 0.1806
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0249 0.4889
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0529 0.384
Schistosoma mansoni tar DNA-binding protein 0.0128 0.3405 0.3405
Loa Loa (eye worm) hypothetical protein 0.003 0.0249 0.0731
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0039 0.0529 0.384
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.042 0.7943
Leishmania major DNA polymerase eta, putative 0.0066 0.1378 1
Echinococcus granulosus dna polymerase kappa 0.0039 0.0529 0.0529
Toxoplasma gondii ABC1 family protein 0.0036 0.042 0.8259
Loa Loa (eye worm) RNA binding protein 0.0128 0.3405 1
Echinococcus multilocularis tar DNA binding protein 0.0128 0.3405 0.3405
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.042 0.0634
Trypanosoma cruzi DNA polymerase eta, putative 0.0039 0.0509 0.3693
Trypanosoma brucei DNA polymerase kappa, putative 0.0027 0.0138 0.1001
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0529 0.384
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0249 0.1806
Schistosoma mansoni hypothetical protein 0.0333 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.042 0.305
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.042 0.305
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0249 0.1806
Echinococcus multilocularis geminin 0.0333 1 1
Schistosoma mansoni DNA polymerase eta 0.0066 0.1378 0.1378
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.042 0.042
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.042 0.0634
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.042 0.7943
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.042 0.1234
Trypanosoma cruzi DNA polymerase kappa, putative 0.0039 0.0529 0.384
Schistosoma mansoni hypothetical protein 0.0333 1 1
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.042 0.0634
Loa Loa (eye worm) hypothetical protein 0.0066 0.1378 0.4046
Mycobacterium tuberculosis Conserved hypothetical protein 0.0039 0.0529 0.0799
Schistosoma mansoni tar DNA-binding protein 0.0128 0.3405 0.3405
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.042 0.7943
Echinococcus granulosus dna polymerase eta 0.0066 0.1378 0.1378
Trypanosoma brucei DNA polymerase IV, putative 0.0039 0.0529 0.384
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0039 0.0529 0.0799

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0053 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.6511 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) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.581 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 50.1187 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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