Detailed information for compound 1346351

Basic information

Technical information
  • TDR Targets ID: 1346351
  • Name: 1-[3-[(2,6-dimethylquinolin-4-yl)amino]phenyl ]ethanone hydrochloride
  • MW: 326.82 | Formula: C19H19ClN2O
  • H donors: 1 H acceptors: 2 LogP: 4.98 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc2c(c1)c(Nc1cccc(c1)C(=O)C)cc(n2)C.Cl
  • InChi: 1S/C19H18N2O.ClH/c1-12-7-8-18-17(9-12)19(10-13(2)20-18)21-16-6-4-5-15(11-16)14(3)22;/h4-11H,1-3H3,(H,20,21);1H
  • InChiKey: DKUQKLXFTOTLNF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[3-[(2,6-dimethyl-4-quinolyl)amino]phenyl]ethanone hydrochloride
  • 1-[3-(2,6-Dimethyl-quinolin-4-ylamino)-phenyl]-ethanone
  • MLS000780139
  • SMR000420322
  • ST5323609

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 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
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein 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
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative 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
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative 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
Brugia malayi 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
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase 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
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent 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
Echinococcus multilocularis NADP dependent 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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 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
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic 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
Toxoplasma gondii 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
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative 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
Trypanosoma cruzi isocitrate dehydrogenase, putative 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
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0216 0.0479
Mycobacterium ulcerans thymidylate synthase 0.0109 0.0879 0.2822
Loa Loa (eye worm) hypothetical protein 0.0021 0.0022 0.005
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0457 0.0527
Loa Loa (eye worm) hypothetical protein 0.048 0.4508 1
Echinococcus multilocularis thymidylate synthase 0.0109 0.0879 0.0879
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0457 0.0527
Schistosoma mansoni hypothetical protein 0.0021 0.0022 0.0026
Schistosoma mansoni hypothetical protein 0.0906 0.8677 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0135 0.1137 0.5783
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0109 0.0879 0.4502
Plasmodium falciparum kinesin-5 0.0135 0.1137 0.5783
Plasmodium vivax multidomain scavenger receptor, putative 0.0021 0.0022 0.0114
Echinococcus multilocularis RUN 0.0021 0.0022 0.0022
Brugia malayi hypothetical protein 0.0052 0.032 0.0711
Brugia malayi hypothetical protein 0.0021 0.0022 0.005
Schistosoma mansoni hypothetical protein 0.0041 0.0216 0.0249
Onchocerca volvulus 0.048 0.4508 1
Echinococcus multilocularis Protein lozenge 0.006 0.0402 0.0402
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.022 0.1966 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.9391 0.9391
Brugia malayi Kinesin motor domain containing protein 0.0135 0.1137 0.2521
Loa Loa (eye worm) dihydrofolate reductase 0.0219 0.1953 0.4331
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0402 0.0892
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0219 0.1953 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.022 0.1966 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0402 0.0892
Plasmodium vivax kinesin-5 0.0135 0.1137 0.5783
Loa Loa (eye worm) hypothetical protein 0.048 0.4508 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.006 0.0399 0.0399
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0219 0.1953 1
Schistosoma mansoni lozenge 0.006 0.0402 0.0464
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.006 0.0402 0.0892
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0109 0.0879 0.1013
Loa Loa (eye worm) doublecortin family protein 0.0021 0.0022 0.005
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.006 0.0399 0.0399
Schistosoma mansoni lipoxygenase 0.0021 0.0022 0.0026
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.0457 0.2325
Plasmodium falciparum LCCL domain-containing protein 0.0021 0.0022 0.0114
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0219 0.1953 1
Schistosoma mansoni rab6-interacting 0.0021 0.0022 0.0026
Brugia malayi dihydrofolate reductase family protein 0.0219 0.1953 0.4331
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.022 0.1966 1
Entamoeba histolytica kinesin, putative 0.0135 0.1137 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0457 0.0457
Echinococcus multilocularis dihydrofolate reductase 0.0219 0.1953 0.1953
Loa Loa (eye worm) runx1 0.006 0.0402 0.0892
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.022 0.1966 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.0022 0.0022
Chlamydia trachomatis dihydrofolate reductase 0.0219 0.1953 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0091 0.0201
Loa Loa (eye worm) kinesin-like protein KLP2 0.0135 0.1137 0.2521
Echinococcus granulosus Polycystic kidney disease protein 0.0021 0.0022 0.0022
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0457 0.0457
Echinococcus granulosus dihydrofolate reductase 0.0219 0.1953 0.1953
Schistosoma mansoni dihydrofolate reductase 0.0219 0.1953 0.2251
Echinococcus granulosus thymidylate synthase 0.0109 0.0879 0.0879
Schistosoma mansoni rab6-interacting 0.0021 0.0022 0.0026
Echinococcus multilocularis Polycystic kidney disease protein 0.0021 0.0022 0.0022
Schistosoma mansoni lipoxygenase 0.006 0.0399 0.0459
Brugia malayi thymidylate synthase 0.0109 0.0879 0.195
Echinococcus multilocularis kinesin family 1 0.1041 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0052 0.032 0.1641
Brugia malayi hypothetical protein 0.048 0.4508 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0022 0.005
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.032 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.0457 0.234
Loa Loa (eye worm) hypothetical protein 0.0041 0.0216 0.0479
Brugia malayi Cytochrome P450 family protein 0.0028 0.0091 0.0201
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.022 0.1966 1
Brugia malayi hypothetical protein 0.0021 0.0022 0.005
Brugia malayi Dihydrofolate reductase 0.0219 0.1953 0.4331
Schistosoma mansoni kinesin eg-5 0.0135 0.1137 0.131
Brugia malayi Doublecortin family protein 0.0021 0.0022 0.005
Onchocerca volvulus 0.0109 0.0879 0.191
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.0022 0.0022
Loa Loa (eye worm) thymidylate synthase 0.0109 0.0879 0.195
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0052 0.032 0.163
Leishmania major dihydrofolate reductase-thymidylate synthase 0.022 0.1966 1
Schistosoma mansoni loxhd1 0.0021 0.0022 0.0026
Schistosoma mansoni polycystin 1-related 0.0021 0.0022 0.0026
Giardia lamblia Kinesin-5 0.0135 0.1137 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0402 0.0892
Echinococcus granulosus RUN 0.0021 0.0022 0.0022
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0457 0.2325
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.0022 0.0022

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2592 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) 1.0418 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) 4.1475 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 56.2341 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) 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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