Detailed information for compound 1875125

Basic information

Technical information
  • TDR Targets ID: 1875125
  • Name: SMR000298460
  • MW: 436.844 | Formula: C23H17ClN2O5
  • H donors: 1 H acceptors: 4 LogP: 3.4 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(/N=C/c2ccc(o2)c2ccc(c(c2)C(=O)O)Cl)C(=O)C2C1C1C=CC2C2C1C2
  • InChi: 1S/C23H17ClN2O5/c24-17-5-1-10(7-16(17)23(29)30)18-6-2-11(31-18)9-25-26-21(27)19-12-3-4-13(15-8-14(12)15)20(19)22(26)28/h1-7,9,12-15,19-20H,8H2,(H,29,30)/b25-9+
  • InChiKey: GFXHOXSPAONPJO-YCPBAFNGSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-chloro-5-(5-{[(3,5-dioxo-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-en-4-yl)imino]methyl}-2-furyl)benzoic acid
  • MLS000676587

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis helicase, putative 0.0008 0.042 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.4619 0.4334
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.2036 0.1318
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.2036 0.1318
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9965 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Echinococcus granulosus phd:f box containing protein 0.0019 0.2036 0.1595
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.9965 0.9965
Brugia malayi jmjC domain containing protein 0.0071 0.963 0.9683
Echinococcus granulosus JmjC domain containing protein 4 0.0019 0.2036 0.1595
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.963 0.9644
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Schistosoma mansoni protein phosphatase 2C 0.0019 0.2036 0.2036
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.9918 1
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.2036 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Schistosoma mansoni jumonji domain containing protein 0.0019 0.2036 0.2036
Loa Loa (eye worm) hypothetical protein 0.0019 0.2036 0.1318
Echinococcus granulosus lysine specific demethylase 5A 0.0073 0.9918 0.995
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.2036 0.1318
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Plasmodium vivax JmjC domain containing protein 0.0019 0.2036 0.5
Brugia malayi jmjC domain containing protein 0.0019 0.2036 0.1337
Echinococcus granulosus cpg binding protein 0.0037 0.4619 0.4334
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.9965 1
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0019 0.2036 0.2036
Brugia malayi CXXC zinc finger family protein 0.0035 0.4331 0.386
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9965 0.5
Echinococcus multilocularis JmjC domain containing protein 4 0.0019 0.2036 0.1595
Schistosoma mansoni phd/f-box containing protein 0.0019 0.2036 0.2036
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0021 0.2324 0.1901
Brugia malayi jmjC domain containing protein 0.0073 0.9918 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Echinococcus multilocularis lysine specific demethylase 6a 0.0019 0.2036 0.1595
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0327
Plasmodium falciparum JmjC domain-containing protein, putative 0.0019 0.2036 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.9965 0.9965
Brugia malayi jmjC domain containing protein 0.0019 0.2036 0.1337
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.9965 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9965 0.5
Schistosoma mansoni jumonji domain containing protein 0.0071 0.963 0.963
Echinococcus multilocularis jumonji domain containing 1A 0.0019 0.2036 0.1595
Echinococcus granulosus lysine specific demethylase 6a 0.0019 0.2036 0.1595
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.2036 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0531 0.0531
Loa Loa (eye worm) hypothetical protein 0.0019 0.2036 0.1318
Echinococcus granulosus jumonji domain containing 1A 0.0019 0.2036 0.1595
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.9965 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0073 0.9918 0.9918
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.2036 0.1318
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Schistosoma mansoni cpg binding protein 0.0035 0.4331 0.4331
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.963 0.9644
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0019 0.2036 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.9965 1
Brugia malayi jmjC domain containing protein 0.0019 0.2036 0.1337
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.963 0.9644
Brugia malayi jmjC domain containing protein 0.0019 0.2036 0.1337
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8854 0.8599
Onchocerca volvulus 0.0035 0.4331 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Schistosoma mansoni phosphatidylserine receptor 0.0019 0.2036 0.2036
Echinococcus multilocularis phd:f box containing protein 0.0019 0.2036 0.1595
Schistosoma mansoni jumonji/arid domain-containing protein 0.0073 0.9918 0.9918
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.9965 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0327
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.042 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4331 0.3846
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0021 0.2324 0.1901

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 90.71 um PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 122.003 uM PubChem BioAssay. Absorbance-based biochemical high throughput dose response assay to identify inhibitors of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (binding) 22.3872 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.0999 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) 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 (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485290, AID485312, AID504464, AID504474] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)] ChEMBL. No reference
Potency (functional) 44.6684 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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