Detailed information for compound 517647

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.411 | Formula: C21H21F3N4O4
  • H donors: 2 H acceptors: 4 LogP: 2.99 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@@H]1CCN(C1)Cc1ccc(cc1)[N+](=O)[O-])CNC(=O)c1cccc(c1)C(F)(F)F
  • InChi: 1S/C21H21F3N4O4/c22-21(23,24)16-3-1-2-15(10-16)20(30)25-11-19(29)26-17-8-9-27(13-17)12-14-4-6-18(7-5-14)28(31)32/h1-7,10,17H,8-9,11-13H2,(H,25,30)(H,26,29)/t17-/m1/s1
  • InChiKey: RVJHUKDRTIAIJW-QGZVFWFLSA-N  


Substructure search Similarity search

Network

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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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Pre-SET motif family protein 0.0206 0.1409 0.4435
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0128 0.0791 0.5237
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0312 0.225 0.5
Loa Loa (eye worm) hypothetical protein 0.0061 0.0261 0.08
Echinococcus granulosus geminin 0.0192 0.1298 1
Entamoeba histolytica hypothetical protein 0.0041 0.0098 1
Brugia malayi orotate phosphoribosyltransferase family protein 0.0128 0.0791 0.2477
Brugia malayi Ets-domain containing protein 0.0072 0.0343 0.1061
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0186 0.1372
Echinococcus granulosus single minded 2 0.0041 0.0098 0.0754
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0128 0.0791 0.5
Brugia malayi PAS domain containing protein 0.0055 0.0212 0.0646
Schistosoma mansoni aryl hydrocarbon receptor 0.0055 0.0212 0.136
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.1409 0.4435
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0312 0.225 1
Brugia malayi hypoxia-induced factor 1 0.0171 0.1128 0.3546
Brugia malayi Fli-1 protein 0.0218 0.1502 0.4727
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.0128 0.0791 0.2477
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0312 0.225 1
Schistosoma mansoni ets-related 0.0218 0.1502 1
Schistosoma mansoni single-minded 0.0055 0.0212 0.136
Entamoeba histolytica hypothetical protein 0.0041 0.0098 1
Loa Loa (eye worm) camk/mapkapk/mnk protein kinase 0.0427 0.3168 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0312 0.225 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0186 0.1185
Brugia malayi hypothetical protein 0.0041 0.0098 0.0285
Loa Loa (eye worm) hypothetical protein 0.0316 0.2282 0.7196
Trypanosoma brucei orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0128 0.0791 1
Brugia malayi hypothetical protein 0.0185 0.1242 0.3906
Brugia malayi Protein kinase domain containing protein 0.0427 0.3168 1
Brugia malayi Pre-SET motif family protein 0.003 0.0009 0.0003
Schistosoma mansoni gabp alpha 0.0072 0.0343 0.224
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0186 0.1372
Schistosoma mansoni hypothetical protein 0.0041 0.0098 0.0597
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0128 0.0791 0.5
Echinococcus multilocularis transfer RNA-Lys 0.0041 0.0098 0.0693
Mycobacterium leprae Probable orotidine 5'-phosphate decarboxylase PyrF (OMP decarboxylase) (OMPDCase) (OMPdecase) 0.0128 0.0791 0.5
Echinococcus multilocularis GA binding protein alpha chain 0.0072 0.0343 0.2593
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0128 0.0791 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0312 0.225 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0186 0.1185
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0009 0.0066
Entamoeba histolytica hypothetical protein 0.0041 0.0098 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0072 0.0343 0.1061
Echinococcus granulosus uridine 5' monophosphate synthase 0.0128 0.0791 0.6089
Leishmania major orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative 0.0128 0.0791 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0186 0.1429
Trichomonas vaginalis set domain proteins, putative 0.0234 0.1635 0.5
Loa Loa (eye worm) hypoxia-induced factor 1 0.0171 0.1128 0.3546
Loa Loa (eye worm) fli-1 protein 0.0218 0.1502 0.4727
Loa Loa (eye worm) hypothetical protein 0.003 0.0009 0.0003
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0098 0.0597
Mycobacterium ulcerans orotidine 5'-phosphate decarboxylase 0.0128 0.0791 0.3218
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0186 0.1429
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0098 0.0691
Brugia malayi hypothetical protein 0.0121 0.0736 0.2306
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0186 0.0563
Onchocerca volvulus 0.0234 0.1635 0.1812
Brugia malayi bHLH-PAS transcription factor 0.0041 0.0098 0.0286
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0312 0.225 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0186 0.0563
Entamoeba histolytica hypothetical protein 0.0041 0.0098 1
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0128 0.0791 0.6063
Schistosoma mansoni hypothetical protein 0.0104 0.0603 0.3984
Schistosoma mansoni hypothetical protein 0.0192 0.1298 0.8639
Schistosoma mansoni hypothetical protein 0.0192 0.1298 0.8639
Toxoplasma gondii orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase 0.0128 0.0791 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0186 0.1185
Plasmodium vivax orotidine 5'-phosphate decarboxylase, putative 0.0128 0.0791 0.3489
Onchocerca volvulus 0.116 0.8984 1
Brugia malayi Ets-domain containing protein 0.0072 0.0343 0.1061
Loa Loa (eye worm) hypothetical protein 0.0185 0.1242 0.3906
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0098 0.0753
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0312 0.225 0.5
Echinococcus multilocularis geminin 0.0192 0.1298 1
Echinococcus granulosus GA binding protein alpha chain 0.0072 0.0343 0.2642
Onchocerca volvulus 0.0041 0.0098 0.01

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis ChEMBL. 18313297
IC50 (functional) 0 Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis ChEMBL. 18313297
IC50 (binding) = 1550 nM Displacement of [125I]MCP1 from human CCR2b in THP1 cells ChEMBL. 18313297
IC50 (binding) = 1550 nM Displacement of [125I]MCP1 from human CCR2b in THP1 cells ChEMBL. 18313297

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

Bibliographic References

1 literature reference was collected for this gene.

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