TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 530.542 | Formula: C26H29F3N6O3
H donors: 3 H acceptors: 5 LogP: 3.17 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COc1cccc(n1)[C@]1(O)CC[C@@H](CC1)N1CC(C1)NC(=O)CNc1ncnc2c1cc(cc2)C(F)(F)F
InChi: 1S/C26H29F3N6O3/c1-38-23-4-2-3-21(34-23)25(37)9-7-18(8-10-25)35-13-17(14-35)33-22(36)12-30-24-19-11-16(26(27,28)29)5-6-20(19)31-15-32-24/h2-6,11,15,17-18,37H,7-10,12-14H2,1H3,(H,33,36)(H,30,31,32)/t18-,25-
InChiKey: ILLLEZNQARTKHO-YGFACIEFSA-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-C motif) receptor 2	Starlite/ChEMBL	References
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858

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	family S9 non-peptidase homologue (S09 family)	0.0095	0.0355	0.09
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0108	0.0446	0.0713
Echinococcus granulosus	acetylcholinesterase	0.056	0.3467	0.5773
Echinococcus multilocularis	neuroligin	0.0095	0.0355	0.0561
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0108	0.0446	0.0713
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0108	0.0446	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.056	0.3467	0.7498
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0355	0.0729
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0189	0.0983	0.2737
Brugia malayi	Carboxylesterase family protein	0.056	0.3467	0.7498
Brugia malayi	Matrixin family protein	0.0235	0.1293	0.277
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1293	0.277
Brugia malayi	Hemopexin family protein	0.0333	0.195	0.4198
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1293	0.277
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0108	0.0446	0.5
Toxoplasma gondii	histone lysine-specific demethylase	0.0108	0.0446	0.5
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.1429	0.9276	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0355	0.0729
Schistosoma mansoni	BC026374 protein (S09 family)	0.0095	0.0355	0.09
Schistosoma mansoni	hypothetical protein	0.0333	0.195	0.5563
Mycobacterium ulcerans	dehydrogenase	0.0108	0.0446	0.0094
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0441	0.2668	0.6783
Brugia malayi	Carboxylesterase family protein	0.0095	0.0355	0.0729
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0206	0.1096	0.0831
Onchocerca volvulus	Matrilysin homolog	0.0605	0.3765	1
Brugia malayi	Carboxylesterase family protein	0.0095	0.0355	0.0729
Onchocerca volvulus		0.0333	0.195	0.4678
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0095	0.0355	0.09
Loa Loa (eye worm)	matrixin family protein	0.0441	0.2668	0.5759
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0355	0.0729
Schistosoma mansoni	amine oxidase	0.0108	0.0446	0.1166
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0355	0.0729
Echinococcus granulosus	para nitrobenzyl esterase	0.0095	0.0355	0.0561
Brugia malayi	Matrixin family protein	0.0732	0.4618	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.1538	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0095	0.0355	0.09
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0095	0.0355	0.0561
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0938	0.5992	1
Mycobacterium ulcerans	monoamine oxidase	0.0108	0.0446	0.0094
Loa Loa (eye worm)	carboxylesterase	0.056	0.3467	0.7498
Echinococcus multilocularis	carboxylesterase 5A	0.056	0.3467	0.5773
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0095	0.0355	0.09
Brugia malayi	Carboxylesterase family protein	0.0095	0.0355	0.0729
Trichomonas vaginalis	spcc417.12 protein, putative	0.0095	0.0355	1
Loa Loa (eye worm)	hypothetical protein	0.0206	0.1096	0.2342
Onchocerca volvulus		0.0108	0.0446	0.0267
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0108	0.0446	0.1166
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0355	0.0729
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0355	0.0729
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0108	0.0446	0.0713
Mycobacterium ulcerans	hydrolase	0.0206	0.1096	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0446	0.0927
Echinococcus granulosus	carboxylesterase 5A	0.056	0.3467	0.5773
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0095	0.0355	1
Loa Loa (eye worm)	carboxylesterase	0.0095	0.0355	0.0729
Brugia malayi	Carboxylesterase family protein	0.0095	0.0355	0.0729
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0206	0.1096	0.2342
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0108	0.0446	0.0102
Loa Loa (eye worm)	matrixin family protein	0.0732	0.4618	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0095	0.0355	0.0561
Loa Loa (eye worm)	matrix metalloproteinase	0.0235	0.1293	0.277
Schistosoma mansoni	gliotactin	0.0095	0.0355	0.09
Echinococcus multilocularis	para nitrobenzyl esterase	0.0095	0.0355	0.0561
Schistosoma mansoni	amine oxidase	0.0108	0.0446	0.1166
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0095	0.0355	0.0561
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0399	0.239	0.685
Loa Loa (eye worm)	hypothetical protein	0.056	0.3467	0.7498
Brugia malayi	hypothetical protein	0.0095	0.0355	0.0729
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0446	0.0927
Echinococcus multilocularis		0.0108	0.0446	0.0713
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0446	0.0927
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0355	0.0729
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0108	0.0446	0.5
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0108	0.0446	0.0094
Brugia malayi	Matrixin family protein	0.0235	0.1293	0.277
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0108	0.0446	0.5
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0108	0.0446	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0095	0.0355	0.0561
Onchocerca volvulus		0.0235	0.1293	0.2752
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.056	0.3467	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0108	0.0446	0.0713
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0446	0.0927
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0938	0.5992	1
Echinococcus granulosus	acetylcholinesterase	0.056	0.3467	0.5773
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0108	0.0446	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0108	0.0446	0.5
Loa Loa (eye worm)	hypothetical protein	0.056	0.3467	0.7498
Brugia malayi	SWIRM domain containing protein	0.0108	0.0446	0.0927
Mycobacterium leprae	PROBABLE HYDROLASE	0.0206	0.1096	1
Leishmania major	UDP-galactopyranose mutase	0.0108	0.0446	0.5
Schistosoma mansoni	acetylcholinesterase	0.0095	0.0355	0.09
Plasmodium falciparum	protoporphyrinogen oxidase	0.0108	0.0446	0.5
Brugia malayi	Matrixin family protein	0.0235	0.1293	0.277
Mycobacterium tuberculosis	Possible oxidoreductase	0.0108	0.0446	0.0102
Loa Loa (eye worm)	hypothetical protein	0.0399	0.239	0.5155
Loa Loa (eye worm)	carboxylesterase	0.0095	0.0355	0.0729
Brugia malayi	Matrixin family protein	0.0235	0.1293	0.277
Echinococcus granulosus	neuroligin	0.0095	0.0355	0.0561
Onchocerca volvulus	Matrilysin homolog	0.0235	0.1293	0.2752
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0108	0.0446	0.5
Echinococcus multilocularis	acetylcholinesterase	0.056	0.3467	0.5773
Brugia malayi	hypothetical protein	0.0108	0.0446	0.0927
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0446	0.0927
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0108	0.0446	0.5
Brugia malayi	amine oxidase, flavin-containing family protein	0.0108	0.0446	0.0927
Brugia malayi	Carboxylesterase family protein	0.056	0.3467	0.7498
Mycobacterium ulcerans	oxidoreductase	0.0108	0.0446	0.0094
Plasmodium vivax	hypothetical protein, conserved	0.0108	0.0446	0.5
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0108	0.0446	0.1166
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0446	0.0927
Echinococcus multilocularis	acetylcholinesterase	0.056	0.3467	0.5773

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 56 nM	Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting	ChEMBL.	23294701
IC50 (functional)	= 65 nM	Inhibition of MCP1-induced chemotaxis in human THP1 cells measured after 3 hrs	ChEMBL.	23294701
IC50 (binding)	= 13.4 uM	Inhibition of human ERG assessed as [3H]astemizole binding activity	ChEMBL.	23294701

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23294701

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: CHEMBL2315928

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 1739191