TDR Targets

Basic information

Technical information

TDR Targets ID: 1408524
Name: N-[(2-fluorophenyl)methyl]-6-methyl-2-pyridin -4-ylquinoline-4-carboxamide
MW: 371.407 | Formula: C23H18FN3O
H donors: 1 H acceptors: 3 LogP: 4.02 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc2c(c1)c(cc(n2)c1ccncc1)C(=O)NCc1ccccc1F
InChi: 1S/C23H18FN3O/c1-15-6-7-21-18(12-15)19(13-22(27-21)16-8-10-25-11-9-16)23(28)26-14-17-4-2-3-5-20(17)24/h2-13H,14H2,1H3,(H,26,28)
InChiKey: UHMFTIRGZHSZKZ-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

N-[(2-fluorophenyl)methyl]-6-methyl-2-(4-pyridyl)quinoline-4-carboxamide
N-[(2-fluorophenyl)methyl]-6-methyl-2-(4-pyridyl)-4-quinolinecarboxamide
N-(2-fluorobenzyl)-6-methyl-2-(4-pyridyl)cinchoninamide
N-[(2-fluorophenyl)methyl]-6-methyl-2-pyridin-4-yl-quinoline-4-carboxamide
ZINC01073570
IVK/4000854

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	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.2227	0.2028
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.0521
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.0521
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.0521
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.0521
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0074	0.397	0.3743
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.0521
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0074	0.397	0.5
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0074	0.397	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.2896	0.2623
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.0521
Trichomonas vaginalis	helicase, putative	0.0008	0.0207	0.0521
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.0521
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.0521
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.2896	0.2629
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0074	0.397	0.5
Schistosoma mansoni	hypothetical protein	0.0043	0.2227	0.5561
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2896	0.7266
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0074	0.397	0.5
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0074	0.397	0.3738
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.037	0.0123
Schistosoma mansoni	cpg binding protein	0.0035	0.1729	0.4294
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.1729	0.1412
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.2227	0.5561
Brugia malayi	CXXC zinc finger family protein	0.0035	0.1729	0.1419
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2896	0.2714
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.0521
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.2227	0.2028
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0074	0.397	0.5
Brugia malayi	hypothetical protein	0.0043	0.2227	0.1935
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.0521
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0074	0.397	0.3738
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0207	0.0521
Echinococcus granulosus	cpg binding protein	0.0037	0.1841	0.1633
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0074	0.397	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2896	0.7266
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0074	0.397	0.3815
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0074	0.397	0.3815
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0207	0.0521
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.0521
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0074	0.397	0.3743
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.3936	0.9915
Onchocerca volvulus		0.0035	0.1729	0.5
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0074	0.397	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2896	0.2714
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.037	0.0123
Echinococcus multilocularis	cpg binding protein	0.0037	0.1841	0.1633
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2896	0.2714
Schistosoma mansoni	cpg binding protein	0.0037	0.1841	0.458
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.0521
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2896	0.7266
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.025	0.0526
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.0074	0.397	1
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0074	0.397	0.5
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0074	0.397	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.0521
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.0521
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.0521
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0074	0.397	1
Schistosoma mansoni	cpg binding protein	0.0037	0.1841	0.458
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2896	0.2714

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.1735 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	= 7.9433 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 (functional)	8.9125 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	10 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	13.1154 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)	14.7157 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)	= 63.0957 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 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

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

ChEMBL: CHEMBL1562475

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1408524