TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 490.988 | Formula: C27H30ClF3N2O
H donors: 0 H acceptors: 1 LogP: 6.34 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)C1CCN(CC1)CC1CCN(CC1)C(=O)/C=C/c1cccc(c1)C(F)(F)F
InChi: 1S/C27H30ClF3N2O/c28-25-7-5-22(6-8-25)23-12-14-32(15-13-23)19-21-10-16-33(17-11-21)26(34)9-4-20-2-1-3-24(18-20)27(29,30)31/h1-9,18,21,23H,10-17,19H2/b9-4+
InChiKey: GTUPCEXXRKONRA-RUDMXATFSA-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
Brugia malayi	intermediate filament protein	0.0053	0.7994	1
Echinococcus granulosus	lamin	0.0053	0.7994	1
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0007	0.0417	0.5
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0007	0.0417	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0007	0.0417	0.5
Brugia malayi	CXXC zinc finger family protein	0.0031	0.4331	0.5166
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.6682	0.6682
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.042	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.3497	0.4064
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0007	0.0417	0.5
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.0531	0.015
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0011	0.1099	0.09
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.042	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0028	0.3946	0.4657
Schistosoma mansoni	lamin	0.0053	0.7994	0.7994
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0007	0.0417	0.5
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0025	0.3483	0.4046
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.3343	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0007	0.0417	0.5
Echinococcus multilocularis	cpg binding protein	0.0032	0.4619	0.5546
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0007	0.0417	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0007	0.0417	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0531	0.0531
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0007	0.0417	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.3343	1
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0007	0.0417	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.3483	0.4046
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.3343	0.3468
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0531	0.015
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.6682	0.8269
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.042	0.5
Brugia malayi	hypothetical protein	0.0025	0.3343	0.3861
Echinococcus multilocularis	musashi	0.0053	0.7994	1
Echinococcus granulosus	lamin dm0	0.0053	0.7994	1
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0007	0.0417	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0007	0.0417	0.5
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0007	0.0417	0.5
Schistosoma mansoni	hypothetical protein	0.0007	0.0417	0.0417
Loa Loa (eye worm)	hypothetical protein	0.0025	0.3343	0.3861
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0007	0.0417	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0007	0.0417	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.3343	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.3323	0.3835
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0007	0.0417	0.5
Brugia malayi	hypothetical protein	0.0016	0.1901	0.1958
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0007	0.0417	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.6682	0.6682
Echinococcus multilocularis	lamin dm0	0.0053	0.7994	1
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0007	0.0417	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0031	0.4331	0.5166
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.3343	1
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0007	0.0417	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.3323	0.3835
Echinococcus granulosus	intermediate filament protein	0.0053	0.7994	1
Schistosoma mansoni	cpg binding protein	0.0032	0.4619	0.4619
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0007	0.0417	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0007	0.0417	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.6682	0.8269
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.0531	0.015
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.042	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.6682	0.8269
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0819	0.0531
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0007	0.0417	0.5
Loa Loa (eye worm)	hypothetical protein	0.0052	0.7835	0.9789
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0007	0.0417	0.5
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0007	0.0417	0.5
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0007	0.0417	0.5
Mycobacterium leprae	putative cytochrome p450	0.0007	0.0417	0.5
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0007	0.0417	0.5
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.3343	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.042	0.5
Schistosoma mansoni	cpg binding protein	0.0031	0.4331	0.4331
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0007	0.0417	0.5
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0007	0.0417	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0007	0.0417	0.5
Onchocerca volvulus		0.0053	0.7994	1
Schistosoma mansoni	lamin	0.0053	0.7994	0.7994
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0007	0.0417	0.5
Schistosoma mansoni	intermediate filament proteins	0.0053	0.7994	0.7994
Leishmania major	hypothetical protein, conserved	0.0025	0.3343	1
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0007	0.0417	0.5
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0007	0.0417	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0053	0.7994	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.3343	1
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0007	0.0417	0.5
Brugia malayi	cytoplasmic intermediate filament protein	0.0028	0.3946	0.4657
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0839	0.0557
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0007	0.0417	0.5
Echinococcus granulosus	cpg binding protein	0.0032	0.4619	0.5546
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0007	0.0417	0.5
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0058	0.8854	1
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0007	0.0417	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0007	0.0417	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0053	0.7994	1
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0007	0.0417	0.5
Schistosoma mansoni	hypothetical protein	0.0011	0.1099	0.1099
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0531	0.015
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0007	0.0417	0.5
Schistosoma mansoni	cytochrome P450	0.0007	0.0417	0.0417
Brugia malayi	Intermediate filament tail domain containing protein	0.0053	0.7994	1
Echinococcus multilocularis	lamin	0.0053	0.7994	1
Brugia malayi	Cytochrome P450 family protein	0.0026	0.3497	0.4064
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0007	0.0417	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.6682	0.6682
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.042	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0839	0.0557
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.042	0.5
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0011	0.1099	0.09
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.6682	0.8269
Schistosoma mansoni	cpg binding protein	0.0032	0.4619	0.4619
Trichomonas vaginalis	helicase, putative	0.0007	0.042	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.7994	1
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0025	0.3483	0.4046
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.6682	0.8269
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0007	0.0417	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0839	0.0557
Onchocerca volvulus		0.0053	0.7994	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0007	0.0417	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.042	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.6682	0.8269

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.4 uM	Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells	ChEMBL.	17869105
IC50 (binding)	= 1.4 uM	Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells	ChEMBL.	17869105

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.

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Detailed information for compound 462082