Detailed information for compound 1181970

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 499.536 | Formula: C24H25N3O7S
  • H donors: 1 H acceptors: 6 LogP: 1.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN1C(=O)C(=C(C21C(=O)N(c1c2cccc1)C)C(=O)c1cccc(c1)S(=O)(=O)N(C)C)O
  • InChi: 1S/C24H25N3O7S/c1-25(2)35(32,33)16-9-7-8-15(14-16)20(28)19-21(29)22(30)27(12-13-34-4)24(19)17-10-5-6-11-18(17)26(3)23(24)31/h5-11,14,29H,12-13H2,1-4H3
  • InChiKey: IQBKXOYKIQLOBY-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative 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
Brugia malayi exodeoxyribonuclease III family 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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Trichomonas vaginalis ap endonuclease, 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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative 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
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical 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
Trichomonas vaginalis ap endonuclease, putative 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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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 DNA-(apurinic or apyrimidinic site) lyase 2, 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
Schistosoma mansoni ap endonuclease 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 knowlesi 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
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
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 DNA polymerase beta thumb, putative 0.0045 0.0751 0.0751
Loa Loa (eye worm) hypothetical protein 0.0037 0.0468 0.0651
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0204 0.0284
Brugia malayi Pre-SET motif family protein 0.0208 0.6232 0.8674
Schistosoma mansoni eyes absent homolog 0.0094 0.2378 0.4405
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0468 0.0659
Onchocerca volvulus 0.0037 0.0468 0.0326
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0468 0.0659
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0241 0.0447
Trichomonas vaginalis esterase, putative 0.0037 0.0468 0.065
Mycobacterium ulcerans putative regulatory protein 0.0047 0.081 0.1651
Mycobacterium tuberculosis Conserved protein 0.0037 0.0468 0.0659
Brugia malayi MH2 domain containing protein 0.0118 0.3204 0.4459
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0468 0.0867
Brugia malayi beta-lactamase family protein 0.0037 0.0468 0.0651
Loa Loa (eye worm) hypothetical protein 0.0037 0.0468 0.0651
Mycobacterium tuberculosis Conserved protein 0.0037 0.0468 0.0659
Echinococcus multilocularis transfer RNA-Lys 0.0047 0.081 0.1128
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0468 0.0659
Brugia malayi beta-lactamase family protein 0.0037 0.0468 0.0651
Schistosoma mansoni aryl hydrocarbon receptor 0.0184 0.5399 1
Echinococcus multilocularis survival motor neuron protein 1 0.0237 0.7185 1
Echinococcus granulosus single minded 2 0.0047 0.081 0.1128
Schistosoma mansoni single-minded 0.0063 0.1362 0.2523
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0468 0.065
Loa Loa (eye worm) beta-lactamase 0.0037 0.0468 0.0651
Brugia malayi PAS domain containing protein 0.0063 0.1362 0.1896
Brugia malayi Pre-SET motif family protein 0.003 0.0241 0.0336
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.0751 0.0751
Onchocerca volvulus 0.0048 0.0859 0.0888
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0468 0.065
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0152 0.4331 0.4331
Loa Loa (eye worm) hypothetical protein 0.0037 0.0468 0.0651
Leishmania major hypothetical protein, conserved 0.0037 0.0468 0.0468
Toxoplasma gondii hypothetical protein 0.0052 0.0974 1
Trichomonas vaginalis set domain proteins, putative 0.0237 0.7198 1
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0468 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0241 0.2476
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0468 0.065
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0241 0.0447
Echinococcus multilocularis aryl hydrocarbon receptor 0.0137 0.3826 0.5326
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0241 0.0447
Loa Loa (eye worm) hypothetical protein 0.0094 0.2378 0.331
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0859 0.1195
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0241 0.0447
Onchocerca volvulus 0.0037 0.0468 0.0326
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0468 0.065
Mycobacterium tuberculosis Conserved hypothetical protein 0.0169 0.4907 0.6915
Plasmodium vivax SET domain protein, putative 0.003 0.0241 0.5153
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0468 0.065
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0045 0.0751 0.0751
Toxoplasma gondii ABC1 family protein 0.0037 0.0468 0.4805
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0468 0.0659
Brugia malayi beta-lactamase 0.0037 0.0468 0.0651
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0468 0.0659
Brugia malayi hypothetical protein 0.0094 0.2378 0.331
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0152 0.4331 0.4331
Echinococcus granulosus aryl hydrocarbon receptor 0.0137 0.3826 0.5326
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0241 0.0336
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0234 0.7096 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0468 0.0468
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.3204 0.4459
Schistosoma mansoni hypothetical protein 0.0176 0.5158 0.9554
Loa Loa (eye worm) hypothetical protein 0.0136 0.3808 0.53
Brugia malayi aryl hydrocarbon receptor AHR-1 0.012 0.3256 0.4532
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0468 0.0953
Echinococcus granulosus survival motor neuron protein 1 0.0237 0.7185 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0045 0.0751 0.0751
Mycobacterium tuberculosis Conserved protein 0.0037 0.0468 0.0659
Mycobacterium leprae Probable lipase LipE 0.0037 0.0468 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0468 0.0651
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0468 0.0651
Mycobacterium ulcerans beta-lactamase 0.0037 0.0468 0.0953
Echinococcus granulosus geminin 0.0176 0.5158 0.7179
Onchocerca volvulus 0.0237 0.7198 1
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0468 0.0953
Schistosoma mansoni hypothetical protein 0.0176 0.5158 0.9554
Mycobacterium ulcerans hypothetical protein 0.0169 0.4907 1
Onchocerca volvulus 0.0136 0.3808 0.5127
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0468 0.0651
Schistosoma mansoni hypothetical protein 0.0048 0.0859 0.1591
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0241 0.0336
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0468 0.0659
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0468 0.0651
Onchocerca volvulus 0.0037 0.0468 0.0326
Brugia malayi hypothetical protein 0.0237 0.7185 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.6232 0.8674
Schistosoma mansoni survival motor neuron protein 0.0048 0.0859 0.1591
Mycobacterium ulcerans hypothetical protein 0.0037 0.0468 0.0953
Loa Loa (eye worm) hypothetical protein 0.0037 0.0468 0.0651
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0241 0.0336
Loa Loa (eye worm) hypothetical protein 0.0037 0.0468 0.0651
Mycobacterium ulcerans lipase LipD 0.0037 0.0468 0.0953
Loa Loa (eye worm) hypothetical protein 0.012 0.3274 0.4557
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0468 1
Loa Loa (eye worm) hypothetical protein 0.012 0.3256 0.4532
Loa Loa (eye worm) hypothetical protein 0.0237 0.7185 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0152 0.4331 0.4331
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0055 0.1082 0.1082
Loa Loa (eye worm) hypothetical protein 0.0094 0.2378 0.331
Brugia malayi bHLH-PAS transcription factor 0.0047 0.081 0.1128
Echinococcus multilocularis geminin 0.0176 0.5158 0.7179
Loa Loa (eye worm) hypothetical protein 0.003 0.0241 0.0336
Onchocerca volvulus 0.0047 0.0828 0.0844
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.3204 0.4459
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0468 0.0468
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0468 0.0468
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0468 0.0867
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0468 0.0659
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0468 0.0651

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.02 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 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) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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