Detailed information for compound 270063

Basic information

Technical information
  • TDR Targets ID: 270063
  • Name: 2-butan-2-ylsulfanyl-6-[(3-chlorophenyl)methy l]-5-methyl-1H-pyrimidin-4-one
  • MW: 322.853 | Formula: C16H19ClN2OS
  • H donors: 1 H acceptors: 3 LogP: 5.3 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(Sc1nc(Cc2cccc(c2)Cl)c(c(n1)O)C)C
  • InChi: 1S/C16H19ClN2OS/c1-4-10(2)21-16-18-14(11(3)15(20)19-16)9-12-6-5-7-13(17)8-12/h5-8,10H,4,9H2,1-3H3,(H,18,19,20)
  • InChiKey: IACZUQUSRYEPFS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-4-one
  • 6-[(3-chlorophenyl)methyl]-5-methyl-2-(sec-butylthio)-1H-pyrimidin-4-one
  • 6-(3-chlorobenzyl)-5-methyl-2-(sec-butylthio)-1H-pyrimidin-4-one

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
Schistosoma mansoni hypothetical protein 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
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 integrin alpha 3 0.0485 0.4771 0.7713
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0047 0.5
Schistosoma mansoni hypothetical protein 0.01 0.0665 0.0981
Schistosoma mansoni microtubule-associated protein tau 0.0616 0.6171 0.9723
Echinococcus granulosus integrin alpha ps 0.0283 0.2623 0.4206
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0042 0.0047 0.5
Echinococcus multilocularis geminin 0.0151 0.1212 0.1902
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0042 0.0047 0.5
Echinococcus granulosus integrin alpha ps 0.0136 0.1048 0.1634
Loa Loa (eye worm) hypothetical protein 0.0148 0.1173 0.1131
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0038 0 0.5
Schistosoma mansoni integrin alpha-ps 0.0148 0.1173 0.1787
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0129 0.013
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0038 0 0.5
Echinococcus granulosus geminin 0.0151 0.1212 0.1902
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0478 0.4702 0.739
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0047 0.5
Trichomonas vaginalis inositol monophosphatase, putative 0.0042 0.0047 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0047 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0129 0.0133
Echinococcus multilocularis microtubule associated protein 2 0.0616 0.6171 1
Schistosoma mansoni hypothetical protein 0.0136 0.1048 0.1589
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0129 0.0082
Loa Loa (eye worm) hypothetical protein 0.0136 0.1048 0.1006
Loa Loa (eye worm) hypothetical protein 0.0349 0.3321 0.3289
Schistosoma mansoni hypothetical protein 0.0151 0.1212 0.1849
Brugia malayi Integrin alpha pat-2 precursor 0.0632 0.6346 1
Echinococcus multilocularis integrin alpha ps 0.0283 0.2623 0.4206
Echinococcus granulosus microtubule associated protein 2 0.0616 0.6171 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0047 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0129 0.013
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0129 0.0133
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0129 0.013
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0129 0.0133
Echinococcus multilocularis integrin alpha ps 0.0283 0.2623 0.4206
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0042 0.0047 0.5
Trypanosoma brucei RNA helicase, putative 0.01 0.0665 1
Echinococcus multilocularis integrin alpha 3 0.0485 0.4771 0.7713
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0047 0.5
Schistosoma mansoni hypothetical protein 0.0151 0.1212 0.1849
Schistosoma mansoni integrin alpha-ps 0.0283 0.2623 0.409
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0129 0.013
Loa Loa (eye worm) hypothetical protein 0.0478 0.4702 0.4677
Schistosoma mansoni integrin alpha 0.0632 0.6346 1
Loa Loa (eye worm) hypothetical protein 0.0496 0.4896 0.4872
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0129 0.0133
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0042 0.0047 0.5
Echinococcus multilocularis integrin alpha ps 0.0136 0.1048 0.1634

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 200 uM Cytotoxicity against mock-infected MT-4 cells. ChEMBL. 10052969
CC50 (functional) > 200 uM Cytotoxicity against mock-infected MT-4 cells. ChEMBL. 10052969
EC50 (functional) = 0.96 uM Concentration of the compound required to achieve 50% protection of MT-4 cells from HIV-1-induced cytopathogenicity. ChEMBL. 10052969
EC50 (functional) = 0.96 uM Concentration of the compound required to achieve 50% protection of MT-4 cells from HIV-1-induced cytopathogenicity. ChEMBL. 10052969
IC50 (binding) = 0.9 uM Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%. ChEMBL. 10052969
IC50 (binding) = 0.9 uM Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%. ChEMBL. 10052969
Selectivity index (functional) > 208 SI Selectivity index measured as the ratio of CC50 / EC50. ChEMBL. 10052969
Selectivity index (functional) > 208 SI Selectivity index measured as the ratio of CC50 / EC50. ChEMBL. 10052969

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10052969

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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