Detailed information for compound 1727199

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 542.722 | Formula: C18H19ClF3IN4O2
  • H donors: 0 H acceptors: 2 LogP: 4.02 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1Cl)N1CCN(CC1)C(=O)Cn1nc(c(c1C)I)C(F)(F)F
  • InChi: 1S/C18H19ClF3IN4O2/c1-11-16(23)17(18(20,21)22)24-27(11)10-15(28)26-7-5-25(6-8-26)12-3-4-13(19)14(9-12)29-2/h3-4,9H,5-8,10H2,1-2H3
  • InChiKey: WXVCARJCVBSLBW-UHFFFAOYSA-N  

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 1 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein chemokine (C-C motif) receptor 1 355 aa 289 aa 21.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis CMGC family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Giardia lamblia Kinase, CMGC CDK 0.0611 0.5757 0.8686
Trichomonas vaginalis CMGC family protein kinase 0.0293 0.2639 0.3982
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.024 0.2115 0.3192
Trichomonas vaginalis CMGC family protein kinase 0.024 0.2115 0.3192
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Trypanosoma brucei protein kinase, putative 0.0317 0.2877 0.2877
Loa Loa (eye worm) haspin protein kinase 0.0024 0.0003 0.0003
Echinococcus granulosus dual specificity 0.024 0.2115 0.2115
Echinococcus granulosus cyclin dependent kinase 9 0.0161 0.1341 0.1341
Schistosoma mansoni hypothetical protein 0.0024 0.0003 0.0003
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0032 0.0078 0.0078
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.07 0.6627 0.6627
Trichomonas vaginalis CMGC family protein kinase 0.07 0.6627 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0611 0.5757 0.5757
Plasmodium vivax serine/threonine kinase-1, putative 0.07 0.6627 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0611 0.5757 0.5757
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0033 0.0086 0.0086
Echinococcus granulosus cyclin dependent kinase 5 0.0611 0.5757 0.5757
Trichomonas vaginalis AGC family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis CMGC family protein kinase 0.0293 0.2639 0.3982
Leishmania major protein kinase, putative 0.07 0.6627 0.6627
Loa Loa (eye worm) CMGC/CDK/CRK7 protein kinase 0.0046 0.0221 0.0221
Echinococcus granulosus Cell division cycle 2 protein kinase 0.0046 0.0221 0.0221
Giardia lamblia Kinase, CMGC MAPK 0.0293 0.2639 0.3982
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Echinococcus granulosus serine:threonine protein kinase NLK 0.0046 0.0221 0.0221
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0161 0.1341 0.1341
Trichomonas vaginalis CMGC family protein kinase 0.024 0.2115 0.3192
Trypanosoma cruzi cdc2-related kinase 3 0.0611 0.5757 0.5757
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.07 0.6627 0.6627
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0046 0.0221 0.0333
Brugia malayi cyclin-dependent kinase 7 homolog 0.0046 0.0221 0.0221
Trypanosoma cruzi Mitogen-activated protein kinase 10, putative 0.0046 0.0221 0.0221
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0611 0.5757 0.5757
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Trypanosoma cruzi cdc2-related kinase 1 0.0611 0.5757 0.5757
Loa Loa (eye worm) haspin protein kinase 0.0024 0.0003 0.0003
Plasmodium falciparum protein kinase 5 0.0611 0.5757 0.8686
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0086 0.013
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.07 0.6627 1
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.024 0.2115 0.2115
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0024 0.0003 0.0003
Schistosoma mansoni serine/threonine protein kinase 0.0293 0.2639 0.2639
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis G protein-coupled receptor kinase, putative 0.0046 0.0221 0.0333
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Schistosoma mansoni serine/threonine protein kinase 0.07 0.6627 0.6627
Plasmodium falciparum MO15-related protein kinase 0.0046 0.0221 0.0333
Brugia malayi Protein kinase domain containing protein 0.0611 0.5757 0.5757
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.07 0.6627 0.6627
Brugia malayi cyclin-dependent kinase 9 0.0161 0.1341 0.1341
Trichomonas vaginalis CMGC family protein kinase 0.0046 0.0221 0.0333
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0293 0.2639 0.3982
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Entamoeba histolytica cell division protein kinase 2, putative 0.0635 0.5995 0.5995
Schistosoma mansoni rotamase 0.0033 0.0086 0.0086
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Loa Loa (eye worm) hypothetical protein 0.0677 0.641 0.641
Echinococcus granulosus cyclin dependent kinase 0.0611 0.5757 0.5757
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0046 0.0221 0.0333
Trichomonas vaginalis CMGC family protein kinase 0.024 0.2115 0.3192
Trichomonas vaginalis CMGC family protein kinase 0.024 0.2115 0.3192
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0024 0.0003 0.0003
Echinococcus multilocularis dual specificity protein kinase clk2 0.07 0.6627 0.6627
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Echinococcus granulosus cyclin dependent kinase 1 0.0611 0.5757 0.5757
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0046 0.0221 0.0221
Trypanosoma cruzi cdc2-related kinase 1 0.0611 0.5757 0.5757
Trichomonas vaginalis AGC family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Echinococcus multilocularis cyclin dependent kinase 9 0.0161 0.1341 0.1341
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0611 0.5757 0.8686
Echinococcus granulosus dual specificity protein kinase clk2 0.07 0.6627 0.6627
Trichomonas vaginalis AGC family protein kinase 0.0046 0.0221 0.0333
Echinococcus multilocularis serine:threonine protein kinase NLK 0.0046 0.0221 0.0221
Echinococcus multilocularis expressed protein 0.0033 0.0086 0.0086
Loa Loa (eye worm) hypothetical protein 0.1021 0.9782 0.9782
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Loa Loa (eye worm) haspin protein kinase 0.0046 0.0221 0.0221
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Entamoeba histolytica protein kinase domain containing protein 0.0161 0.1341 0.1341
Trypanosoma brucei cdc2-related kinase 1 0.0611 0.5757 0.5757
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Plasmodium vivax protein kinase Crk2 0.0611 0.5757 0.8686
Trypanosoma cruzi serine/threonine protein kinase, putative 0.0046 0.0221 0.0221
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Giardia lamblia Kinase, CMGC CDK 0.0611 0.5757 0.8686
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Echinococcus multilocularis dual specificity 0.024 0.2115 0.2115
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Echinococcus granulosus serine:threonine protein kinase haspin 0.0024 0.0003 0.0003
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0293 0.2639 0.2639
Entamoeba histolytica protein kinase, putative 0.024 0.2115 0.2115
Echinococcus multilocularis mitogen activated protein kinase 0.0293 0.2639 0.2639
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0293 0.2639 0.2639
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0032 0.0078 0.0078
Echinococcus granulosus mitogen activated protein kinase 0.0293 0.2639 0.2639
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Echinococcus multilocularis Cell division cycle 2 protein kinase 0.0046 0.0221 0.0221
Trypanosoma cruzi Mitogen-activated protein kinase 10, putative 0.0046 0.0221 0.0221
Trichomonas vaginalis AGC family protein kinase 0.0046 0.0221 0.0333
Echinococcus granulosus mitogen activated protein kinase 15 0.0046 0.0221 0.0221
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Schistosoma mansoni serine/threonine protein kinase 0.0161 0.1341 0.1341
Toxoplasma gondii peptidylprolyl isomerase 0.0032 0.0078 0.0118
Schistosoma mansoni hypothetical protein 0.0024 0.0003 0.0003
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Echinococcus multilocularis cyclin dependent kinase 5 0.0611 0.5757 0.5757
Giardia lamblia Kinase, CAMK CAMKL 0.0046 0.0221 0.0333
Trypanosoma cruzi cdc2-related kinase 3 0.0611 0.5757 0.5757
Entamoeba histolytica hypothetical protein 0.0024 0.0003 0.0003
Echinococcus multilocularis 0.0677 0.641 0.641
Trichomonas vaginalis CMGC family protein kinase 0.0611 0.5757 0.8686
Schistosoma mansoni protein kinase 0.0046 0.0221 0.0221
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0293 0.2639 0.2639
Loa Loa (eye worm) CMGC/CLK protein kinase 0.07 0.6627 0.6627
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0293 0.2639 0.2639
Echinococcus multilocularis hypothetical protein 0.0024 0.0003 0.0003
Schistosoma mansoni serine/threonine protein kinase 0.0611 0.5757 0.5757
Echinococcus granulosus mitogen activated protein kinase 3 0.0293 0.2639 0.2639
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0033 0.0086 0.0086
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.07 0.6627 0.6627
Leishmania major mitogen-activated protein kinase, putative,map kinase-like protein 0.0046 0.0221 0.0221
Schistosoma mansoni kinase 0.0161 0.1341 0.1341
Echinococcus granulosus hypothetical protein 0.0677 0.641 0.641
Echinococcus granulosus dual specificity 0.024 0.2115 0.2115
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Giardia lamblia Kinase, CAMK CAMKL 0.0046 0.0221 0.0333
Trypanosoma brucei cdc2-related kinase 3 0.0611 0.5757 0.5757
Trichomonas vaginalis rotamase, putative 0.0032 0.0078 0.0118
Trichomonas vaginalis CMGC family protein kinase 0.024 0.2115 0.3192
Trichomonas vaginalis serine/threonine kinase, putative 0.0046 0.0221 0.0333
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0032 0.0078 0.0078
Loa Loa (eye worm) hypothetical protein 0.1021 0.9782 0.9782
Echinococcus granulosus serine:threonine protein kinase haspin 0.0024 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0589 0.5539 0.5539
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.07 0.6627 0.6627
Brugia malayi Protein kinase domain containing protein 0.07 0.6627 0.6627
Brugia malayi cell division control protein 2 homolog 0.0611 0.5757 0.5757
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0293 0.2639 0.2639
Schistosoma mansoni serine/threonine protein kinase 0.024 0.2115 0.2115
Schistosoma mansoni serine/threonine protein kinase 0.07 0.6627 0.6627
Schistosoma mansoni serine/threonine protein kinase 0.0046 0.0221 0.0221
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0032 0.0078 0.0078
Leishmania major serine/threonine kinase-like protein, putative 0.0046 0.0221 0.0221
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Echinococcus multilocularis dual specificity 0.024 0.2115 0.2115
Plasmodium falciparum protein serine/threonine kinase-1 0.07 0.6627 1
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0032 0.0078 0.0078
Echinococcus multilocularis cyclin dependent kinase 1 0.0611 0.5757 0.5757
Trichomonas vaginalis CMGC family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis CMGC family protein kinase 0.0293 0.2639 0.3982
Entamoeba histolytica protein kinase domain containing protein 0.024 0.2115 0.2115
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis CMGC family protein kinase 0.0293 0.2639 0.3982
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Brugia malayi Protein kinase domain containing protein 0.0046 0.0221 0.0221
Brugia malayi MAP kinase sur-1 0.0293 0.2639 0.2639
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.024 0.2115 0.2115
Brugia malayi hypothetical protein 0.0024 0.0003 0.0003
Trichomonas vaginalis CMGC family protein kinase 0.0046 0.0221 0.0333
Trypanosoma brucei Mitogen-activated protein kinase 10, putative 0.0046 0.0221 0.0221
Echinococcus granulosus Pfam-B_8186 domain containing protein 0.0024 0.0003 0.0003
Echinococcus multilocularis cyclin dependent kinase 9 0.0185 0.158 0.158
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis AGC family protein kinase 0.0046 0.0221 0.0333
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0611 0.5757 0.5757
Entamoeba histolytica protein kinase domain containing protein 0.0046 0.0221 0.0221
Trichomonas vaginalis rotamase, putative 0.0033 0.0086 0.013
Trichomonas vaginalis CMGC family protein kinase 0.0611 0.5757 0.8686
Echinococcus granulosus cyclin dependent kinase 9 0.0185 0.158 0.158
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.024 0.2115 0.2115
Schistosoma mansoni serine/threonine kinase 0.0046 0.0221 0.0221
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0611 0.5757 0.5757
Echinococcus granulosus serine:threonine protein kinase haspin 0.0024 0.0003 0.0003
Echinococcus multilocularis dual specificity 0.024 0.2115 0.2115
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0293 0.2639 0.2639
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis CMGC family protein kinase 0.0611 0.5757 0.8686
Trichomonas vaginalis AGC family protein kinase 0.0046 0.0221 0.0333
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.024 0.2115 0.2115
Brugia malayi GSG2 0.0024 0.0003 0.0003
Giardia lamblia Kinase, CMGC CLK 0.07 0.6627 1
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0611 0.5757 0.5757
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.07 0.6627 0.6627
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0611 0.5757 0.5757
Echinococcus multilocularis mitogen activated protein kinase 3 0.0293 0.2639 0.2639
Echinococcus granulosus dual specificity 0.024 0.2115 0.2115
Echinococcus multilocularis cyclin dependent kinase 0.0611 0.5757 0.5757
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0293 0.2639 0.2639
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.024 0.2115 0.2115
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0293 0.2639 0.2639
Giardia lamblia Kinase, CMGC DYRK 0.024 0.2115 0.3192
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis protein kinase atmrk1, putative 0.0046 0.0221 0.0333
Giardia lamblia Kinase, CAMK CAMKL 0.0046 0.0221 0.0333
Echinococcus multilocularis cyclin dependent kinase 1 0.0611 0.5757 0.5757
Echinococcus granulosus expressed protein 0.0033 0.0086 0.0086
Trichomonas vaginalis AGC family protein kinase 0.0046 0.0221 0.0333
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0221 0.0333
Brugia malayi Cell division protein kinase 2 0.0046 0.0221 0.0221
Schistosoma mansoni serine/threonine protein kinase 0.0611 0.5757 0.5757
Trichomonas vaginalis CMGC family protein kinase 0.024 0.2115 0.3192
Leishmania major protein kinase, putative 0.07 0.6627 0.6627

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 nM Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells ChEMBL. 23374868

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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