TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 435.491 | Formula: C25H26FN3O3
H donors: 1 H acceptors: 2 LogP: 4.39 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C1Nc2ccc(cc2C2(O1)CCN(CC2)CCc1nc(oc1C)c1ccc(cc1)F)C
InChi: 1S/C25H26FN3O3/c1-16-3-8-22-20(15-16)25(32-24(30)28-22)10-13-29(14-11-25)12-9-21-17(2)31-23(27-21)18-4-6-19(26)7-5-18/h3-8,15H,9-14H2,1-2H3,(H,28,30)
InChiKey: DKJIVIQZTYONQO-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

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

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
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0077	0.0842	0.1922
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0057	0.0163	0.0373
Echinococcus granulosus	calcium:calmodulin dependent 3'5' cyclic	0.0203	0.4994	0.4534
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0077	0.0842	0.1922
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0077	0.0842	0.1922
Trypanosoma cruzi	cAMP phosphodiesterase A, putative	0.0081	0.097	0.0993
Echinococcus multilocularis	glycogen phosphorylase	0.0109	0.1888	0.1142
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0143	0.3016	0.3513
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0077	0.0842	0.1922
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0077	0.0842	0.1922
Onchocerca volvulus		0.0185	0.4382	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0185	0.4382	1
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0077	0.0842	0.1922
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0077	0.0842	0.1922
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0109	0.1888	0.4308
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0077	0.0842	0.0836
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0077	0.0842	0.1922
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0077	0.0842	0.0836
Plasmodium vivax	3',5'-cyclic nucleotide phosphodiesterase, putative	0.0081	0.097	0.5
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0143	0.3016	0.3513
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0077	0.0842	0.1922
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0081	0.097	0.5609
Schistosoma mansoni	glycogen phosphorylase	0.0109	0.1888	0.1142
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0355	1	1
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0104	0.173	0.0969
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0077	0.0842	0.1922
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0077	0.0842	0.1922
Echinococcus granulosus	Glycosyl transferase family 35	0.0109	0.1888	0.1142
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0077	0.0842	0.1922
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0159	0.355	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0185	0.4382	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0185	0.4382	1
Brugia malayi	carbohydrate phosphorylase	0.0109	0.1888	0.1098
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0077	0.0842	0.1922
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0185	0.4382	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0077	0.0842	0.1922
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative	0.0203	0.4994	0.4507
Loa Loa (eye worm)	hypothetical protein	0.0104	0.173	0.0924
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0185	0.4382	0.3835
Echinococcus multilocularis	glycogen phosphorylase	0.0109	0.1888	0.1142
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0077	0.0842	0.1922
Echinococcus multilocularis	calcium:calmodulin dependent 3',5' cyclic	0.0203	0.4994	0.4534
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0079	0.0887	0.005
Leishmania major	cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100	0.0081	0.097	0.0993
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0077	0.0842	0.1922
Schistosoma mansoni	glycogen phosphorylase	0.0109	0.1888	0.1142
Trypanosoma cruzi	cAMP phosphodiesterase A, putative	0.0081	0.097	0.0993
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0077	0.0842	0.1922
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0303	0.8282	1
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0077	0.0842	0.1922
Echinococcus multilocularis	Glycosyl transferase, family 35	0.0109	0.1888	0.1142
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0104	0.173	0.0969
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0077	0.0842	0.1922
Echinococcus multilocularis	calcium:calmodulin dependent 3',5' cyclic	0.0081	0.097	0.014
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0059	0.0219	0.0068
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0104	0.173	0.0969
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0185	0.4382	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0303	0.8282	1
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0185	0.4382	0.3835
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0059	0.0219	0.0499
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0077	0.0842	0.1922
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0104	0.173	0.0969
Schistosoma mansoni	calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase	0.0203	0.4994	0.4534
Schistosoma mansoni	hypothetical protein	0.0144	0.3036	0.2396
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0185	0.4382	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0077	0.0842	0.1922
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0077	0.0842	0.1922
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0185	0.4382	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0077	0.0842	0.1922
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0077	0.0842	0.0836
Echinococcus granulosus	glycogen phosphorylase	0.0109	0.1888	0.1142
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0104	0.173	0.0969
Trichomonas vaginalis	conserved hypothetical protein	0.0077	0.0842	0.1922
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0077	0.0842	0.1922
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0081	0.097	0.5609
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0077	0.0842	0.1922
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0143	0.3016	0.3513
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0185	0.4382	1
Giardia lamblia	Glycogen phosphorylase	0.0109	0.1888	0.0597
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0077	0.0842	0.1922
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0355	1	1
Echinococcus granulosus	glycogen phosphorylase	0.0109	0.1888	0.1142
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0077	0.0842	0.0836
Chlamydia trachomatis	glycogen phosphorylase	0.0109	0.1888	0.5
Loa Loa (eye worm)	glycogen phosphorylase	0.0109	0.1888	0.1098
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0077	0.0842	0.1922
Leishmania major	mitochondrial DNA polymerase beta	0.0303	0.8282	1
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0077	0.0842	0.1922
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0109	0.1888	0.4308
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0079	0.0887	0.005
Trichomonas vaginalis	cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative	0.0059	0.0219	0.0499
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0185	0.4382	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0057	0.0163	0.0373
Loa Loa (eye worm)	PDE1B protein	0.0203	0.4994	0.4507
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0104	0.173	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0185	0.4382	1
Trypanosoma brucei	RNA helicase, putative	0.0144	0.3036	0.3539
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0355	1	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0303	0.8282	1
Echinococcus granulosus	calcium:calmodulin dependent 3'5' cyclic	0.0081	0.097	0.014
Trypanosoma brucei	cAMP phosphodiesterase A, putative	0.0081	0.097	0.0993
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0355	1	1
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0077	0.0842	0.0836

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 32 nM	Compound was evaluated for the antagonist activity against C-C chemokine receptor type 2	ChEMBL.	10969972
IC50 (functional)	= 32 nM	Compound was evaluated for the antagonist activity against C-C chemokine receptor type 2	ChEMBL.	10969972
IC50 (functional)	= 1 uM	Compound was evaluated for inhibition of MCP-1 stimulated chemotaxis of human monocytes	ChEMBL.	10969972
IC50 (functional)	= 1 uM	Compound was evaluated for inhibition of MCP-1 stimulated chemotaxis of human monocytes	ChEMBL.	10969972

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	10969972

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: CHEMBL296609

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 77578