TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 395.538 | Formula: C24H33N3O2
H donors: 2 H acceptors: 2 LogP: 3.26 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cccc(c1)C(=O)C)NC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
InChi: 1S/C24H33N3O2/c1-16(28)17-5-4-6-21(13-17)26-23(29)25-20-9-11-27(12-10-20)15-18-7-8-19-14-22(18)24(19,2)3/h4-7,13,19-20,22H,8-12,14-15H2,1-3H3,(H2,25,26,29)/t19-,22-/m0/s1
InChiKey: KOOUXPFGIZMGSI-UGKGYDQZSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	chemokine (C-X-C motif) receptor 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.002	0.0397	0.0512
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0099	0.4984	1
Schistosoma mansoni	lamin	0.0029	0.0906	0.0773
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0099	0.4984	0.4965
Echinococcus multilocularis	musashi	0.0029	0.0906	0.0872
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0605	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0605	0.1267
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0397	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.0397	0.19
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0605	0.1267
Schistosoma mansoni	lamin	0.0029	0.0906	0.0773
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0397	0.0559
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0143	0.0277
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.2911	0.5837
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0143	0.0277
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0036	0.0062
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0349	0.8773
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0099	0.4984	0.4965
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0397	0.0787
Onchocerca volvulus		0.0029	0.0906	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0349	0.8773
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.0397	0.0362
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0605	0.1267
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0397	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0349	0.8773
Schistosoma mansoni	ap endonuclease	0.002	0.0397	0.0258
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0605	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0143	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0256	0.0504
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.0397	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.0397	0.0362
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0143	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0906	0.1808
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0906	0.1808
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0605	0.0965
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0349	0.8773
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0256	0.0504
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.1208	0.2229
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2911	0.2808
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.0397	1
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0906	0.0773
Schistosoma mansoni	hypothetical protein	0.0186	1	1
Echinococcus granulosus	GPCR family 2	0.0016	0.0143	0.0107
Echinococcus granulosus	lamin dm0	0.0029	0.0906	0.0872
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0397	1
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0906	0.1808
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0099	0.4984	0.4965
Toxoplasma gondii	aldehyde dehydrogenase	0.0065	0.3008	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.3008	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0605	0.5
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0397	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0256	0.0504
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0605	0.1204
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0143	0.0107
Echinococcus multilocularis	lamin	0.0029	0.0906	0.0872
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0256	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.3008	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0397	1
Onchocerca volvulus		0.0029	0.0906	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0126	0.0241
Echinococcus granulosus	lamin	0.0029	0.0906	0.0872
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0349	0.8773
Brugia malayi	RNA binding protein	0.0064	0.2911	0.5734
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.2911	0.5734
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.0605	1
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0605	0.1267
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.2126	0.4118
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.4984	0.4911
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0605	0.1442
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0349	0.8773
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0605	0.0987
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0349	0.8773
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0065	0.3008	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0349	0.0689
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0065	0.3008	0.2983
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0349	0.0313
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2911	0.2808
Schistosoma mansoni	ap endonuclease	0.002	0.0397	0.0258
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0605	0.1267
Brugia malayi	TAR-binding protein	0.0064	0.2911	0.5734
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0397	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0349	0.8773
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0349	0.0208
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0256	0.02
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0605	0.1267
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0605	0.1204
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0605	0.1204
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0349	0.0335
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0143	0.0107
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0349	0.8773
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.2126	0.4118
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.2911	0.5837
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0349	0.8773
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0349	0.0335
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0349	0.8773
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.3008	0.2907
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0349	0.8773
Echinococcus multilocularis	geminin	0.0186	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0349	0.8773
Loa Loa (eye worm)	hypothetical protein	0.005	0.2126	0.426
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.3008	0.2907
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0349	0.0208
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0349	0.0313
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0349	0.0313
Echinococcus granulosus	intermediate filament protein	0.0029	0.0906	0.0872
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0349	0.0689
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0256	0.0504
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0143	0.0107
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0065	0.3008	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0906	0.1606
Echinococcus multilocularis	lamin dm0	0.0029	0.0906	0.0872
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0256	0.0504
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.002	0.0397	0.0702
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0605	0.1442
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.4984	0.4911
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2911	0.2808
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2911	0.2808
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0099	0.4984	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2911	0.2808
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0605	0.0987
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0349	0.0529
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0143	0.0107
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.2911	0.2886
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0397	0.5
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0349	0.0313
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.002	0.0397	0.0183
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0605	0.0987
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0605	0.1267
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0605	0.0965
Trypanosoma brucei	unspecified product	0.0019	0.0349	0.8773
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0875	0.1746
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0349	0.0459
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0143	0.0037
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0349	0.0208
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0349	0.0459
Loa Loa (eye worm)	RNA binding protein	0.0064	0.2911	0.5837
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0349	0.0529
Echinococcus granulosus	tar DNA binding protein	0.0064	0.2911	0.2886
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0099	0.4984	0.4965
Schistosoma mansoni	hypothetical protein	0.0034	0.1208	0.1081
Echinococcus granulosus	dna polymerase eta	0.0019	0.0349	0.0313
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.4984	0.4911
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.3008	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.2126	0.426
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0605	0.0965
Brugia malayi	intermediate filament protein	0.0029	0.0906	0.1606
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0397	1
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0349	0.0313
Schistosoma mansoni	hypothetical protein	0.0186	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0349	0.8773
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0605	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0605	0.1267
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1208	0.2416
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0065	0.3008	0.2983

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (functional)	= 258 nM	Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay	ChEMBL.	17097877
Ki (functional)	= 258 nM	Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay	ChEMBL.	17097877

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 431250