Detailed information for compound 517242

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.469 | Formula: C22H26F3N5O3
  • H donors: 4 H acceptors: 2 LogP: 2.32 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1N)CN1CC[C@H](C1)NC(=O)CNC(=O)c1cc(ccc1N)C(F)(F)F
  • InChi: 1S/C22H26F3N5O3/c1-33-19-5-2-13(8-18(19)27)11-30-7-6-15(12-30)29-20(31)10-28-21(32)16-9-14(22(23,24)25)3-4-17(16)26/h2-5,8-9,15H,6-7,10-12,26-27H2,1H3,(H,28,32)(H,29,31)/t15-/m1/s1
  • InChiKey: CBGQSOHROAENQK-OAHLLOKOSA-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
Trypanosoma brucei RNA helicase, putative 0.009 0.3174 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0346 0.047
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0022 0.0285 0.0285
Loa Loa (eye worm) TAR-binding protein 0.0069 0.2271 0.2271
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0285 0.0285
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0022 0.0285 0.0285
Schistosoma mansoni serine/threonine protein kinase 0.0055 0.1695 0.2409
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0285 0.0285
Giardia lamblia Kinase, CMGC MAPK 0.0055 0.1695 1
Schistosoma mansoni hypothetical protein 0.009 0.3174 0.4535
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0022 0.0285 0.0285
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0022 0.0285 0.0382
Leishmania major hypothetical protein, conserved 0.0027 0.0467 0.2668
Echinococcus granulosus muscleblind protein 0.0157 0.607 0.6031
Brugia malayi MH2 domain containing protein 0.0126 0.4717 0.4717
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0055 0.1695 1
Schistosoma mansoni intermediate filament proteins 0.0029 0.0581 0.0808
Trypanosoma brucei ingi protein (ORF1) 0.0026 0.0442 0.1338
Schistosoma mansoni phosphoglucomutase 0.0024 0.0355 0.0482
Schistosoma mansoni tar DNA-binding protein 0.0069 0.2271 0.3236
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0581 0.0581
Brugia malayi RNase H family protein 0.0024 0.0355 0.0355
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0022 0.0285 0.0285
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.2271 0.2271
Echinococcus multilocularis ribonuclease H1 0.0024 0.0355 0.0258
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0285 0.0189
Loa Loa (eye worm) hypothetical protein 0.0075 0.2521 0.2521
Loa Loa (eye worm) hypothetical protein 0.0022 0.0285 0.0285
Schistosoma mansoni tar DNA-binding protein 0.0069 0.2271 0.3236
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0055 0.1695 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.2023 0.1944
Echinococcus granulosus lamin 0.0029 0.0581 0.0487
Trypanosoma cruzi ribonuclease H1, putative 0.0024 0.0355 0.1999
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0022 0.0285 0.0382
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0951 0.086
Brugia malayi hypothetical protein 0.0027 0.0467 0.0467
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0467 0.2668
Loa Loa (eye worm) hypothetical protein 0.0022 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0018 0.0099 0.0099
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0029 0.0558 0.0558
Brugia malayi MAP kinase sur-1 0.0055 0.1695 0.1695
Brugia malayi Bromodomain containing protein 0.0079 0.2714 0.2714
Echinococcus granulosus intermediate filament protein 0.0029 0.0581 0.0487
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0022 0.0285 0.0382
Brugia malayi RNase H family protein 0.0024 0.0355 0.0355
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0055 0.1695 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0285 0.0285
Onchocerca volvulus 0.007 0.2305 1
Echinococcus granulosus FTZ F1 alpha 0.0022 0.0285 0.0189
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0022 0.0285 0.0189
Echinococcus multilocularis mitogen activated protein kinase 3 0.0055 0.1695 0.1612
Loa Loa (eye worm) hypothetical protein 0.0027 0.0467 0.0467
Loa Loa (eye worm) steroid hormone receptor 0.0022 0.0285 0.0285
Treponema pallidum ribonuclease H (rnhA) 0.0024 0.0355 0.5
Echinococcus multilocularis muscleblind protein 0.0157 0.607 0.6031
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0089 0.3119 0.305
Onchocerca volvulus 0.0029 0.0581 0.1465
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0285 0.0285
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0022 0.0285 0.0285
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0055 0.1695 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0026 0.0442 0.1338
Loa Loa (eye worm) hypothetical protein 0.004 0.1061 0.1061
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0022 0.0285 0.0189
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.1695 1
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0126 0.0126
Brugia malayi nuclear hormone receptor 0.0022 0.0285 0.0285
Loa Loa (eye worm) RNA binding protein 0.0069 0.2271 0.2271
Schistosoma mansoni nuclear hormone receptor 0.0022 0.0285 0.0382
Echinococcus multilocularis lamin dm0 0.0029 0.0581 0.0487
Trypanosoma brucei hypothetical protein, conserved 0.0026 0.0442 0.1338
Echinococcus multilocularis survival motor neuron protein 1 0.0249 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.4717 0.4717
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0285 0.0189
Echinococcus multilocularis musashi 0.0029 0.0581 0.0487
Loa Loa (eye worm) hypothetical protein 0.0022 0.0285 0.0285
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0581 0.0581
Schistosoma mansoni hypothetical protein 0.0137 0.5175 0.7411
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0285 0.0285
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0467 0.2668
Echinococcus granulosus mitogen activated protein kinase 3 0.0055 0.1695 0.1612
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.1695 1
Trypanosoma brucei ingi protein (ORF1) 0.0026 0.0442 0.1338
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0285 0.0285
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0285 0.0285
Schistosoma mansoni thyroid hormone receptor 0.0159 0.6131 0.8786
Schistosoma mansoni tar DNA-binding protein 0.0069 0.2271 0.3236
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0022 0.0285 0.0285
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0346 0.025
Schistosoma mansoni hypothetical protein 0.0179 0.6976 1
Brugia malayi steroid hormone receptor 0.0022 0.0285 0.0285
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0285 0.0189
Brugia malayi ecdysteroid receptor 0.0022 0.0285 0.0285
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0022 0.0285 0.0189
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0089 0.3119 0.305
Brugia malayi Muscleblind-like protein 0.0157 0.607 0.607
Brugia malayi photoreceptor-specific nuclear receptor 0.0022 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0045 0.1254 0.1254
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.1506 0.1506
Schistosoma mansoni hypothetical protein 0.0022 0.026 0.0346
Schistosoma mansoni steroid hormone receptor ad4bp 0.0022 0.0285 0.0382
Brugia malayi nuclear receptor NHR-88 0.0022 0.0285 0.0285
Echinococcus multilocularis thyroid hormone receptor alpha 0.0159 0.6131 0.6092
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0099 0.0114
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0022 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0043 0.1167 0.1167
Schistosoma mansoni coup transcription factor 0.0022 0.0285 0.0382
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0022 0.0285 0.0285
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0022 0.0285 0.0285
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.4717 0.4717
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0024 0.0355 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0022 0.0285 0.0382
Echinococcus granulosus zinc finger protein 0.0021 0.0213 0.0115
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0951 0.086
Loa Loa (eye worm) hypothetical protein 0.0022 0.0285 0.0285
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0467 0.5
Onchocerca volvulus 0.0029 0.0581 0.1465
Schistosoma mansoni retinoic acid receptor RXR 0.0022 0.0285 0.0382
Echinococcus granulosus tar DNA binding protein 0.0069 0.2271 0.2193
Brugia malayi hypothetical protein 0.0017 0.0064 0.0064
Echinococcus granulosus geminin 0.0179 0.6976 0.6946
Echinococcus multilocularis FTZ F1 alpha 0.0022 0.0285 0.0189
Onchocerca volvulus Ribonuclease H1 homolog 0.0024 0.0355 0.0342
Schistosoma mansoni hypothetical protein 0.0072 0.2409 0.3435
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0022 0.0285 0.0189
Trypanosoma brucei unspecified product 0.0026 0.0442 0.1338
Schistosoma mansoni survival motor neuron protein 0.0051 0.1506 0.2136
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0022 0.0285 0.0285
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.0285 0.0382
Leishmania major ribonuclease H1, putative 0.0024 0.0355 0.1999
Brugia malayi PHD-finger family protein 0.0026 0.0453 0.0453
Echinococcus multilocularis zinc finger protein 0.0021 0.0213 0.0115
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0137 0.5175 0.5127
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0022 0.0285 0.0189
Loa Loa (eye worm) hypothetical protein 0.0249 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0467 0.1417
Schistosoma mansoni lamin 0.0029 0.0581 0.0808
Echinococcus granulosus lamin dm0 0.0029 0.0581 0.0487
Loa Loa (eye worm) hypothetical protein 0.0029 0.0581 0.0581
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0022 0.0285 0.0285
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0022 0.0285 0.0285
Schistosoma mansoni phosphoglucomutase 0.0024 0.0355 0.0482
Brugia malayi RNase H family protein 0.0024 0.0355 0.0355
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0022 0.0285 0.0189
Echinococcus granulosus mitogen activated protein kinase 0.0055 0.1695 0.1612
Brugia malayi Bromodomain containing protein 0.004 0.1057 0.1057
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0099 0.0114
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0467 0.0836
Loa Loa (eye worm) hypothetical protein 0.0022 0.0285 0.0285
Echinococcus granulosus ecdysone induced protein 78C 0.0022 0.0285 0.0189
Brugia malayi TAR-binding protein 0.0069 0.2271 0.2271
Loa Loa (eye worm) hypothetical protein 0.0022 0.0285 0.0285
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.026 0.026
Trypanosoma cruzi ribonuclease H1, putative 0.0024 0.0355 0.1999
Onchocerca volvulus 0.0051 0.1506 0.6043
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0022 0.0285 0.0189
Loa Loa (eye worm) hypothetical protein 0.0157 0.607 0.607
Schistosoma mansoni lamin 0.0029 0.0581 0.0808
Brugia malayi intermediate filament protein 0.0029 0.0581 0.0581
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0099 0.0114
Echinococcus multilocularis jun protein 0.0089 0.3119 0.305
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.1695 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0285 0.0189
Brugia malayi hypothetical protein 0.007 0.2305 0.2305
Schistosoma mansoni tar DNA-binding protein 0.0069 0.2271 0.3236
Schistosoma mansoni jun-related protein 0.0072 0.2409 0.3435
Brugia malayi RNA binding protein 0.0069 0.2271 0.2271
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0581 0.0581
Echinococcus granulosus jun protein 0.0089 0.3119 0.305
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0022 0.0285 0.0189
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0022 0.0285 0.0382
Echinococcus multilocularis ecdysone induced protein 78C 0.0022 0.0285 0.0189
Schistosoma mansoni tar DNA-binding protein 0.0069 0.2271 0.3236
Echinococcus multilocularis lamin 0.0029 0.0581 0.0487
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.1695 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.2023 0.1944
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0022 0.0285 0.0382
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0099 0.0114
Trypanosoma brucei protein kinase, putative 0.0055 0.1695 0.5311
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0022 0.0285 0.0189
Echinococcus multilocularis muscleblind protein 1 0.0157 0.607 0.6031
Schistosoma mansoni bromodomain containing protein 0.0067 0.2185 0.3113
Schistosoma mansoni thyroid hormone receptor 0.0159 0.6131 0.8786
Schistosoma mansoni zinc finger protein 0.0021 0.0213 0.0277
Echinococcus granulosus survival motor neuron protein 1 0.0249 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0055 0.1695 0.5311
Echinococcus granulosus ribonuclease H1 0.0024 0.0355 0.0258
Trypanosoma brucei ribonuclease H1 0.0024 0.0355 0.1062
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.1695 1
Schistosoma mansoni hypothetical protein 0.0179 0.6976 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0137 0.5175 0.5127
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0346 0.025
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.2271 0.2271
Brugia malayi bZIP transcription factor family protein 0.0089 0.3119 0.3119
Schistosoma mansoni phosphoglucomutase 0.0024 0.0355 0.0482
Loa Loa (eye worm) hypothetical protein 0.0022 0.0285 0.0285
Echinococcus multilocularis mitogen activated protein kinase 0.0055 0.1695 0.1612
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0022 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0086 0.3015 0.3015
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0467 0.5
Echinococcus multilocularis geminin 0.0179 0.6976 0.6946
Loa Loa (eye worm) hypothetical protein 0.0157 0.607 0.607
Schistosoma mansoni hypothetical protein 0.0051 0.1506 0.2136
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0055 0.1695 1
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.1695 1
Echinococcus multilocularis tar DNA binding protein 0.0069 0.2271 0.2193
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0022 0.0285 0.0285
Brugia malayi Steroid receptor seven-up type 2 0.0022 0.0285 0.0285
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0467 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0055 0.1695 0.1695

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.3 nM Displacement of [125I]MCP1 from human CCR2b in THP1 cells ChEMBL. 18313297
IC50 (binding) = 5.3 nM Displacement of [125I]MCP1 from human CCR2b in THP1 cells ChEMBL. 18313297
IC50 (functional) = 8.8 nM Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis ChEMBL. 18313297
IC50 (functional) = 8.8 nM Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis 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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