Detailed information for compound 897444

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.574 | Formula: C13H9BrClNO
  • H donors: 1 H acceptors: 1 LogP: 4.19 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)/N=C/c1cc(Cl)ccc1O
  • InChi: 1S/C13H9BrClNO/c14-10-1-4-12(5-2-10)16-8-9-7-11(15)3-6-13(9)17/h1-8,17H/b16-8+
  • InChiKey: HMKMXBKNSVBKSA-LZYBPNLTSA-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 isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Entamoeba histolytica exodeoxyribonuclease III, 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
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trichomonas vaginalis ap 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
Neospora caninum hypothetical protein 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Cryptosporidium parvum conserved 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
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K10772 AP endonuclease 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
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Trypanosoma congolense apurinic/apyrimidinic 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
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major 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
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis 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
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
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
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0008 0.5
Loa Loa (eye worm) FAT-3 protein 0.0357 0.0731 0.0792
Echinococcus granulosus Fatty acid desaturase type 1 0.0357 0.0731 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0357 0.0731 1
Brugia malayi Delta5 fatty acid desaturase 0.0357 0.0731 0.0792
Brugia malayi Fatty acid desaturase family protein 0.0357 0.0731 0.0792
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0008 0.0008
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0357 0.0731 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0357 0.0731 0.0731
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0008 0.0008
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0008 0.0009
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0008 0.5
Schistosoma mansoni ap endonuclease 0.0023 0.0008 0.0107
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0008 0.5
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0357 0.0731 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.4289 0.9228 1
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0357 0.0731 0.0731
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0357 0.0731 0.0731
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0357 0.0731 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0008 0.0107
Leishmania major fatty-acid desaturase, putative 0.4646 1 1
Leishmania major fatty acid desaturase, putative 0.0357 0.0731 0.0731
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0357 0.0731 0.0731
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0008 0.0107
Trypanosoma cruzi fatty acid desaturase, putative 0.0357 0.0731 0.0731
Loa Loa (eye worm) hypothetical protein 0.0357 0.0731 0.0792
Mycobacterium tuberculosis Probable conserved membrane protein 0.0357 0.0731 1
Leishmania major delta-5 fatty acid desaturase 0.0357 0.0731 0.0731
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0357 0.0731 1
Brugia malayi acyl-CoA desaturase 0.4289 0.9228 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0008 0.0008
Trypanosoma brucei delta-4 fatty acid desaturase 0.0357 0.0731 0.0731
Schistosoma mansoni ap endonuclease 0.0023 0.0008 0.0107
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0008 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0008 0.0107
Leishmania major delta-12 fatty acid desaturase 0.0357 0.0731 0.0731
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0357 0.0731 1
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0357 0.0731 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0357 0.0731 1
Loa Loa (eye worm) acyl-CoA desaturase 0.4289 0.9228 1
Leishmania major fatty acid desaturase, putative 0.0357 0.0731 0.0731
Loa Loa (eye worm) fatty acid desaturase 0.0357 0.0731 0.0792
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0008 0.5
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0357 0.0731 0.0731
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0357 0.0731 0.0731
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0008 0.0009
Loa Loa (eye worm) fatty acid desaturase 0.0357 0.0731 0.0792
Leishmania major delta-6 fatty acid desaturase 0.0357 0.0731 0.0731
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0357 0.0731 0.0731
Trypanosoma cruzi fatty acid desaturase, putative 0.4289 0.9228 0.9228
Mycobacterium ulcerans hypothetical protein 0.0357 0.0731 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0357 0.0731 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0357 0.0731 0.0731
Trypanosoma cruzi fatty acid desaturase, putative 0.0357 0.0731 0.0731
Onchocerca volvulus 0.4646 1 1
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0357 0.0731 0.0731
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0008 0.0009
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0008 0.0009
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0008 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0357 0.0731 1
Onchocerca volvulus 0.4646 1 1
Brugia malayi Fatty acid desaturase family protein 0.0357 0.0731 0.0792
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0357 0.0731 1
Leishmania major delta-4 fatty acid desaturase 0.0357 0.0731 0.0731
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0357 0.0731 0.0731
Trypanosoma cruzi fatty acid desaturase, putative 0.4289 0.9228 0.9228
Trypanosoma cruzi fatty acid desaturase, putative 0.4646 1 1
Trypanosoma brucei fatty acid desaturase, putative 0.4646 1 1
Toxoplasma gondii exonuclease III APE 0.0023 0.0008 0.0107
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0008 0.0008
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0357 0.0731 0.0731
Schistosoma mansoni fatty acid desaturase 0.0357 0.0731 1
Plasmodium falciparum stearoyl-CoA desaturase 0.4289 0.9228 1
Mycobacterium ulcerans hypothetical protein 0.0357 0.0731 1
Mycobacterium ulcerans electron transfer protein FdxB 0.0357 0.0731 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6535 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) 16.3601 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) 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) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 89.1251 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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