Detailed information for compound 1421668

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.341 | Formula: C19H16N2O5
  • H donors: 1 H acceptors: 5 LogP: 3.18 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C(=O)C1=C(O)C(=O)N(C1c1ccccc1[N+](=O)[O-])C
  • InChi: 1S/C19H16N2O5/c1-11-7-9-12(10-8-11)17(22)15-16(20(2)19(24)18(15)23)13-5-3-4-6-14(13)21(25)26/h3-10,16,23H,1-2H3
  • InChiKey: LUDAHOMSVXVMRU-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 ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.9104 1
Schistosoma mansoni hypothetical protein 0.0568 0.5166 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0066 0.035 1
Schistosoma mansoni hypothetical protein 0.0263 0.2239 0.3923
Echinococcus granulosus tar DNA binding protein 0.034 0.298 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0066 0.035 1
Brugia malayi isocitrate dehydrogenase 0.0066 0.035 0.035
Loa Loa (eye worm) pax transcription factor protein 2 0.1073 1 1
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0158 0.1234 0.1835
Schistosoma mansoni hypothetical protein 0.0263 0.2239 0.3923
Schistosoma mansoni tar DNA-binding protein 0.034 0.298 0.5462
Schistosoma mansoni tar DNA-binding protein 0.034 0.298 0.5462
Brugia malayi Pip kinase protein 2 0.0158 0.1234 0.1234
Loa Loa (eye worm) pip kinase 2 0.0158 0.1234 0.1234
Brugia malayi TAR-binding protein 0.034 0.298 0.298
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0066 0.035 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0066 0.035 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0263 0.2239 0.2158
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0066 0.035 1
Schistosoma mansoni tar DNA-binding protein 0.034 0.298 0.5462
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0263 0.2239 0.7183
Echinococcus granulosus GPCR family 2 0.0263 0.2239 0.7183
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 0.0158 0.1234 0.101
Echinococcus multilocularis GPCR, family 2 0.0263 0.2239 0.2158
Schistosoma mansoni tar DNA-binding protein 0.034 0.298 0.5462
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0263 0.2239 0.2239
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0158 0.1234 0.1835
Schistosoma mansoni tar DNA-binding protein 0.034 0.298 0.5462
Brugia malayi Calcitonin receptor-like protein seb-1 0.0831 0.7688 0.7688
Schistosoma mansoni hypothetical protein 0.0263 0.2239 0.3923
Loa Loa (eye worm) hypothetical protein 0.0263 0.2239 0.2239
Loa Loa (eye worm) TAR-binding protein 0.034 0.298 0.298
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0066 0.035 1
Echinococcus multilocularis tar DNA binding protein 0.034 0.298 0.3005
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0263 0.2239 0.2158
Brugia malayi latrophilin 2 splice variant baaae 0.0568 0.5166 0.5166
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0066 0.035 1
Brugia malayi Isocitrate dehydrogenase 0.0066 0.035 0.035
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0066 0.035 1
Schistosoma mansoni hypothetical protein 0.0263 0.2239 0.3923
Toxoplasma gondii isocitrate dehydrogenase 0.0066 0.035 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0831 0.7688 0.7688
Loa Loa (eye worm) isocitrate dehydrogenase 0.0066 0.035 0.035
Loa Loa (eye worm) hypothetical protein 0.0568 0.5166 0.5166
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0831 0.7688 0.7688
Onchocerca volvulus 0.1073 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.034 0.298 0.298
Brugia malayi Latrophilin receptor protein 2 0.0263 0.2239 0.2239
Loa Loa (eye worm) RNA binding protein 0.034 0.298 0.298
Loa Loa (eye worm) latrophilin receptor protein 2 0.0263 0.2239 0.2239
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 0.0158 0.1234 0.336
Loa Loa (eye worm) hypothetical protein 0.0831 0.7688 0.7688
Brugia malayi RNA recognition motif domain containing protein 0.034 0.298 0.298
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0066 0.035 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0263 0.2239 0.7183
Loa Loa (eye worm) hypothetical protein 0.0158 0.1234 0.1234
Brugia malayi RNA binding protein 0.034 0.298 0.298

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.6964 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) 14.7157 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) 15.8489 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 (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] 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
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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