Detailed information for compound 167746

Basic information

Technical information
  • TDR Targets ID: 167746
  • Name: 1-(5-chloropyridin-2-yl)-3-[2-[4-(dimethylami no)-2,6-difluorophenyl]ethyl]thiourea
  • MW: 370.848 | Formula: C16H17ClF2N4S
  • H donors: 1 H acceptors: 1 LogP: 3.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(nc1)N/C(=N/CCc1c(F)cc(cc1F)N(C)C)/S
  • InChi: 1S/C16H17ClF2N4S/c1-23(2)11-7-13(18)12(14(19)8-11)5-6-20-16(24)22-15-4-3-10(17)9-21-15/h3-4,7-9H,5-6H2,1-2H3,(H2,20,21,22,24)
  • InChiKey: CTKOUWBTBJGZKA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(5-chloro-2-pyridyl)-3-[2-[4-(dimethylamino)-2,6-difluoro-phenyl]ethyl]thiourea
  • 1-(5-chloro-2-pyridyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea
  • 1-(5-chloropyridin-2-yl)-3-[2-[4-(dimethylamino)-2,6-difluoro-phenyl]ethyl]thiourea
  • 3-(5-chloropyridin-2-yl)-1-[2-(4-dimethylamino-2,6-difluorophenyl)ethyl]thiourea
  • 3-(5-chloro-2-pyridyl)-1-[2-(4-dimethylamino-2,6-difluoro-phenyl)ethyl]thiourea
  • 3-(5-chloro-2-pyridyl)-1-[2-(4-dimethylamino-2,6-difluorophenyl)ethyl]thiourea
  • 3-(5-chloropyridin-2-yl)-1-[2-(4-dimethylamino-2,6-difluoro-phenyl)ethyl]thiourea
  • 181305-49-7
  • AIDS-033427
  • AIDS033427
  • N-[2-(-2,6-Difluoro-4-(dimethylamino)phenethyl)]-N'-[2-(5-chloropyridyl)]thiourea
  • Thiourea, N-(5-chloro-2-pyridinyl)-N'-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]-
  • N-(2-(-2,6-Difluoro-4-(dimethylamino)phenethyl))-N'-(2-(5-chloropyridyl))thiourea
  • Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(4-(dimethylamino)-2,6-difluorophenyl)ethyl)-
  • LY300046HCl Analog 30

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
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
Echinococcus granulosus cyclin dependent kinase 0.037 0.2004 0.1982
Echinococcus multilocularis cyclin dependent kinase 1 0.037 0.2004 0.1982
Trypanosoma cruzi cyclin, putative 0.0032 0.0058 0.0031
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.1758 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.1758 1 1
Trichomonas vaginalis CMGC family protein kinase 0.037 0.2004 0.1982
Echinococcus multilocularis cyclin dependent kinase 0.037 0.2004 0.1982
Echinococcus granulosus mitogen activated protein kinase 0.1758 1 1
Trypanosoma cruzi cdc2-related kinase 1 0.037 0.2004 0.1982
Giardia lamblia Kinase, CMGC CDK 0.037 0.2004 0.1982
Plasmodium falciparum protein kinase 5 0.037 0.2004 0.5
Trichomonas vaginalis cyclin A, putative 0.0032 0.0058 0.0031
Onchocerca volvulus 0.0057 0.02 1
Trichomonas vaginalis cyclins, putative 0.0032 0.0058 0.0031
Schistosoma mansoni hypothetical protein 0.01 0.045 0.045
Trypanosoma brucei cdc2-related kinase 1 0.037 0.2004 0.1982
Trypanosoma brucei protein kinase, putative 0.1758 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.1758 1 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.037 0.2004 0.1982
Echinococcus granulosus cyclin dependent kinase 5 0.037 0.2004 0.1982
Trichomonas vaginalis cyclins, putative 0.0032 0.0058 0.0031
Echinococcus multilocularis cyclin B 0.0032 0.0058 0.0031
Brugia malayi Cyclin, N-terminal domain containing protein 0.0032 0.0058 0.0031
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.1758 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1758 1 1
Echinococcus granulosus cyclin B 0.0032 0.0058 0.0031
Schistosoma mansoni phosphoglucomutase 0.0027 0.0027 0.0027
Leishmania major cyclin 0.0032 0.0058 0.0031
Echinococcus granulosus survival motor neuron protein 1 0.0277 0.1471 0.1448
Echinococcus multilocularis cyclin dependent kinase 1 0.037 0.2004 0.1982
Trypanosoma brucei RNA helicase, putative 0.01 0.045 0.0423
Entamoeba histolytica cell division protein kinase 2, putative 0.037 0.2004 1
Trichomonas vaginalis CMGC family protein kinase 0.1758 1 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.037 0.2004 0.1982
Onchocerca volvulus 0.0032 0.0058 0.1793
Giardia lamblia Kinase, CMGC MAPK 0.1758 1 1
Echinococcus granulosus cyclin dependent kinase 1 0.037 0.2004 0.1982
Loa Loa (eye worm) hypothetical protein 0.0277 0.1471 0.1421
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.037 0.2004 0.1958
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.037 0.2004 0.1982
Loa Loa (eye worm) hypothetical protein 0.035 0.1891 0.1844
Trypanosoma brucei mitotic cyclin 6 0.0032 0.0058 0.0031
Trypanosoma cruzi CYC2-like cyclin, putative 0.0032 0.0058 0.0031
Trichomonas vaginalis CMGC family protein kinase 0.1758 1 1
Brugia malayi Protein kinase domain containing protein 0.037 0.2004 0.1982
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.004 0.0013
Echinococcus multilocularis mitogen activated protein kinase 3 0.1758 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1758 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0277 0.1471 0.1448
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.1758 1 1
Brugia malayi cell division control protein 2 homolog 0.037 0.2004 0.1982
Schistosoma mansoni phosphoglucomutase 0.0027 0.0027 0.0027
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.004 0.0013
Giardia lamblia G2/mitotic-specific cyclin B 0.0032 0.0058 0.0031
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.037 0.2004 0.1958
Brugia malayi Cyclin, N-terminal domain containing protein 0.0032 0.0058 0.0031
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0029 0.004 0.0013
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.1758 1 1
Trichomonas vaginalis cyclin B, putative 0.0032 0.0058 0.0031
Echinococcus multilocularis mitogen activated protein kinase 0.1758 1 1
Trichomonas vaginalis CMGC family protein kinase 0.037 0.2004 0.1982
Schistosoma mansoni serine/threonine protein kinase 0.037 0.2004 0.2004
Trichomonas vaginalis cyclins, putative 0.0032 0.0058 0.0031
Schistosoma mansoni survival motor neuron protein 0.0057 0.02 0.02
Echinococcus multilocularis cyclin dependent kinase 5 0.037 0.2004 0.1982
Treponema pallidum ribonuclease H (rnhA) 0.0027 0.0027 0.5
Trichomonas vaginalis cyclin B, putative 0.0032 0.0058 0.0031
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.037 0.2004 0.1982
Schistosoma mansoni serine/threonine protein kinase 0.037 0.2004 0.2004
Brugia malayi hypothetical protein 0.0277 0.1471 0.1448
Giardia lamblia Kinase, CMGC CDK 0.037 0.2004 0.1982
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.1758 1 1
Plasmodium vivax protein kinase Crk2 0.037 0.2004 0.5
Trypanosoma cruzi cyclin 6, putative 0.0032 0.0058 0.0031
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1758 1 1
Trypanosoma cruzi cdc2-related kinase 3 0.037 0.2004 0.1982
Entamoeba histolytica cell division protein kinase 2, putative 0.037 0.2004 1
Schistosoma mansoni cyclin B 0.0032 0.0058 0.0058
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0027 0.0027 0.5
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0032 0.0058 0.0031
Trichomonas vaginalis cyclins, putative 0.0032 0.0058 0.0031
Trypanosoma cruzi cdc2-related kinase 3 0.037 0.2004 0.1982
Trypanosoma brucei unspecified product 0.0029 0.004 0.0013
Trichomonas vaginalis cyclin B, putative 0.0032 0.0058 0.0031
Trichomonas vaginalis cyclin B, putative 0.0032 0.0058 0.0031
Trichomonas vaginalis CMGC family protein kinase 0.037 0.2004 0.1982
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.004 0.0013
Schistosoma mansoni serine/threonine protein kinase 0.1758 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1758 1 1
Trypanosoma cruzi cdc2-related kinase 1 0.037 0.2004 0.1982
Trypanosoma brucei cdc2-related kinase 3 0.037 0.2004 0.1982
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.037 0.2004 0.1958
Schistosoma mansoni phosphoglucomutase 0.0027 0.0027 0.0027
Echinococcus granulosus mitogen activated protein kinase 3 0.1758 1 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0057 0.02 0.0173
Trypanosoma cruzi cyclin, putative 0.0032 0.0058 0.0031
Schistosoma mansoni hypothetical protein 0.0057 0.02 0.02

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0.018 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483
Activity (binding) = 0.018 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483
ED50 (functional) = 0.018 uM Tested for the inhibition of wild type HIV-1 (IIIB) replication in MT-4 cells ChEMBL. 8863804
ED50 (functional) = 0.018 uM Tested for the inhibition of wild type HIV-1 (IIIB) replication in MT-4 cells ChEMBL. 8863804
ED50 (functional) = 0.9 uM Inhibition of mutant type (Cys181) HIV-1 (IIIB) replication in MT-4 cells ChEMBL. 8863804
ED50 (functional) = 0.9 uM Inhibition of mutant type (Cys181) HIV-1 (IIIB) replication in MT-4 cells ChEMBL. 8863804
ED50 (functional) = 1.5 uM Inhibition of mutant type (Ile100) HIV-1 (IIIB) replication in MT-4 cells ChEMBL. 8863804
ED50 (functional) = 1.5 uM Inhibition of mutant type (Ile100) HIV-1 (IIIB) replication in MT-4 cells ChEMBL. 8863804
IC50 (binding) = 0.02 uM Tested for the inhibition of wild type HIV-1 (IIIB) RT ChEMBL. 8863804
IC50 (binding) = 0.02 uM Tested for the inhibition of wild type HIV-1 (IIIB) RT ChEMBL. 8863804
IC50 (binding) = 0.13 uM Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT ChEMBL. 8863804
IC50 (binding) = 0.13 uM Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT ChEMBL. 8863804
IC50 (binding) = 0.27 uM Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT ChEMBL. 8863804
IC50 (binding) = 0.27 uM Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT ChEMBL. 8863804

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

2 literature references were collected for this gene.

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