TDR Targets

Basic information

Technical information

TDR Targets ID: 232438
Name: N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]eth yl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7 -naphthyridine-6-carboxamide
MW: 547.492 | Formula: C28H23F6N3O2
H donors: 0 H acceptors: 3 LogP: 5.66 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: Cc1ccc(cc1)c1c(C(=O)N([C@@H](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C)C)n(C)c(=O)c2c1cccn2
InChi: 1S/C28H23F6N3O2/c1-15-7-9-17(10-8-15)22-21-6-5-11-35-23(21)25(38)37(4)24(22)26(39)36(3)16(2)18-12-19(27(29,30)31)14-20(13-18)28(32,33)34/h5-14,16H,1-4H3/t16-/m1/s1
InChiKey: TTZWDLZPHOQUAU-MRXNPFEDSA-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-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N,7-dimethyl-8-oxo-5-(p-tolyl)-1,7-naphthyridine-6-carboxamide
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-8-keto-N,7-dimethyl-5-(p-tolyl)-1,7-naphthyridine-6-carboxamide
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-8-keto-N,7-dimethyl-5-(4-methylphenyl)-1,7-naphthyridine-6-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tachykinin receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04224 tachykinin receptor 3, putative	Get druggable targets OG5_137770	All targets in OG5_137770

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0407	0.048
Mycobacterium ulcerans	O-methyltransferase	0.0574	0.6739	1
Echinococcus multilocularis	geminin	0.0186	0.2046	0.2046
Schistosoma mansoni	microtubule-associated protein tau	0.0718	0.848	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0099	0.058
Echinococcus granulosus	geminin	0.0186	0.2046	0.2412
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0099	0.0112
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0024	0.014
Echinococcus granulosus	Niemann Pick C1 protein	0.0146	0.1571	0.1852
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0044	0.0333	0.1939
Mycobacterium tuberculosis	Probable catechol-O-methyltransferase	0.0514	0.6019	1
Brugia malayi	O-methyltransferase family protein	0.006	0.0521	0.3039
Brugia malayi	RNA binding protein	0.0066	0.0598	0.3486
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0099	0.0112
Echinococcus granulosus	GPCR family 2	0.005	0.0407	0.048
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0598	0.0705
Brugia malayi	CHE-14 protein	0.0044	0.0333	0.1939
Onchocerca volvulus		0.0051	0.0423	0.7676
Onchocerca volvulus		0.006	0.0521	1
Echinococcus granulosus	microtubule associated protein 2	0.0718	0.848	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0598	0.0705
Echinococcus multilocularis	sterol regulatory element binding protein	0.0044	0.0333	0.0333
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0102	0.104	1
Echinococcus multilocularis	protein patched	0.0044	0.0333	0.0333
Schistosoma mansoni	hypothetical protein	0.0108	0.111	0.1309
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.005	0.0407	0.048
Brugia malayi	O-methyltransferase family protein	0.006	0.0521	0.3039
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0016	0	0.5
Echinococcus multilocularis	expressed conserved protein	0.0096	0.0964	0.0964
Schistosoma mansoni	hypothetical protein	0.0186	0.2046	0.2412
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0016	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0108	0.111	0.6469
Brugia malayi	Niemann-Pick C1 protein precursor	0.0102	0.104	0.606
Brugia malayi	O-methyltransferase family protein	0.006	0.0521	0.3039
Echinococcus granulosus	sterol regulatory element binding protein	0.0044	0.0333	0.0392
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0024	0.004
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0024	0.014
Echinococcus granulosus	tumor protein p63	0.0351	0.4051	0.4777
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0012	0.002
Schistosoma mansoni	hypothetical protein	0.005	0.0407	0.048
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0024	0.014
Schistosoma mansoni	o-methyltransferase	0.006	0.0521	0.0615
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0407	0.048
Schistosoma mansoni	cellular tumor antigen P53	0.0051	0.0423	0.0499
Echinococcus multilocularis	protein dispatched 1	0.005	0.0408	0.0408
Schistosoma mansoni	o-methyltransferase	0.006	0.0521	0.0615
Brugia malayi	latrophilin 2 splice variant baaae	0.0108	0.111	0.6469
Schistosoma mansoni	o-methyltransferase	0.006	0.0521	0.0615
Echinococcus multilocularis	Niemann Pick C1 protein	0.0102	0.104	0.104
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.005	0.0407	0.0407
Echinococcus multilocularis	microtubule associated protein 2	0.0718	0.848	0.848
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0452	0.2636
Brugia malayi	O-methyltransferase	0.006	0.0521	0.3039
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0104	0.1059	0.1248
Echinococcus granulosus	Niemann Pick C1 protein	0.0102	0.104	0.1226
Loa Loa (eye worm)	RNA binding protein	0.0066	0.0598	0.3486
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0407	0.0407
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0099	0.0112
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0407	0.2373
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.0598	0.0598
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0099	1
Schistosoma mansoni	o-methyltransferase	0.006	0.0521	0.0615
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0407	0.048
Schistosoma mansoni	hypothetical protein	0.0042	0.0314	0.037
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0024	1
Brugia malayi	Latrophilin receptor protein 2	0.005	0.0407	0.2372
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.005	0.0407	0.0407
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0012	0.002
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.0024	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0099	0.0112
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.0598	0.3486
Loa Loa (eye worm)	hypothetical protein	0.006	0.0521	0.3039
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0407	0.2373
Loa Loa (eye worm)	O-methyltransferase	0.006	0.0521	0.3039
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0099	0.058
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0158	0.1716	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0598	0.0705
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0099	0.058
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0333	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.0598	0.3486
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0012	0.002
Loa Loa (eye worm)	hypothetical protein	0.005	0.0407	0.2372
Schistosoma mansoni	hypothetical protein	0.005	0.0407	0.048
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0099	0.0112
Echinococcus granulosus	tar DNA binding protein	0.0066	0.0598	0.0705
Schistosoma mansoni	hypothetical protein	0.005	0.0407	0.048
Echinococcus granulosus	Protein patched homolog 1	0.0044	0.0333	0.0392
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0099	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0407	0.048
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0099	0.0112
Echinococcus multilocularis	tumor protein p63	0.0351	0.4051	0.4051
Echinococcus multilocularis	Niemann Pick C1 protein	0.0146	0.1571	0.1571
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0099	0.0112
Mycobacterium leprae	PROBABLE METHYLTRANSFERASE	0.006	0.0521	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0099	0.0112
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0598	0.0705
Echinococcus multilocularis	GPCR, family 2	0.005	0.0407	0.0407
Wolbachia endosymbiont of Brugia malayi	O-methyltransferase	0.006	0.0521	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.005	0.0407	0.2372
Onchocerca volvulus		0.006	0.0521	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0407	0.0407
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0099	0.0165
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0158	0.1716	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0012	0.002
Schistosoma mansoni	hypothetical protein	0.0042	0.0314	0.037
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.0598	0.3486
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0099	0.058
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0024	0.5
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0	0.5
Schistosoma mansoni	hypothetical protein	0.0186	0.2046	0.2412
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0099	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0024	0.014
Brugia malayi	TAR-binding protein	0.0066	0.0598	0.3486
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0099	0.058
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0407	0.048
Echinococcus granulosus	expressed conserved protein	0.0096	0.0964	0.1137
Mycobacterium ulcerans	methyltransferase	0.006	0.0521	0.0741
Schistosoma mansoni	hypothetical protein	0.005	0.0407	0.048
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0099	0.0165
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.005	0.0407	0.048
Mycobacterium tuberculosis	Probable methyltransferase	0.006	0.0521	0.0866
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0099	0.058
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0598	0.0705
Schistosoma mansoni	hypothetical protein	0.0042	0.0314	0.037
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0024	0.014
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1716	1
Schistosoma mansoni	hypothetical protein	0.0042	0.0314	0.037
Loa Loa (eye worm)	hypothetical protein	0.0102	0.104	0.606
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0333	0.1939
Schistosoma mansoni	patched 1	0.0044	0.0333	0.0392
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0158	0.1716	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.005	0.0407	0.2372
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0423	0.2468

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 412 ug kg-1	In vivo inhibition of capsaicin-induced plasma extravasation in guinea pig trachea on intravenous administration.	ChEMBL.	9784098
IC50 (binding)	= 19 nM	Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [125I]-BH-SP binding in human IM-9 cells (Lymphoblast cells).	ChEMBL.	9784098
IC50 (binding)	= 19 nM	Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [125I]-BH-SP binding in human IM-9 cells (Lymphoblast cells).	ChEMBL.	9784098
IC50 (binding)	= 620 nM	Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [125I]-BH-SP binding in human IM-9 cells (Lymphoblast cells).	ChEMBL.	9784098
IC50 (binding)	= 620 nM	Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [125I]-BH-SP binding in human IM-9 cells (Lymphoblast cells).	ChEMBL.	9784098
Inhibition (functional)	= 6.9 %	In vivo inhibition (percentage) of capsaicin-induced plasma extravasation in guinea pig trachea on intravenous administration at 1.0 mg/kg	ChEMBL.	9784098

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

ChEMBL: CHEMBL135572
PubChem: 10650263

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 232438