Detailed information for compound 1535982

Basic information

Technical information
  • TDR Targets ID: 1535982
  • Name: 4-[(2,4-dichlorophenyl)methylsulfanyl]pyrimid in-2-amine
  • MW: 286.18 | Formula: C11H9Cl2N3S
  • H donors: 1 H acceptors: 2 LogP: 3.45 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)CSc1ccnc(n1)N
  • InChi: 1S/C11H9Cl2N3S/c12-8-2-1-7(9(13)5-8)6-17-10-3-4-15-11(14)16-10/h1-5H,6H2,(H2,14,15,16)
  • InChiKey: KZAWSERZQNRQDC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(2,4-dichlorophenyl)methylthio]-2-pyrimidinamine
  • [4-[(2,4-dichlorobenzyl)thio]pyrimidin-2-yl]amine
  • NSC43260

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens chemokine (C-X-C motif) ligand 8 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum LCCL domain-containing protein chemokine (C-X-C motif) ligand 8 99 aa 80 aa 25.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cpg binding protein 0.0036 0.2362 0.2925
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.3788 0.4692
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.3788 0.4692
Echinococcus granulosus cpg binding protein 0.0036 0.2362 0.2925
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0 0.5
Brugia malayi RNA binding protein 0.0076 0.8074 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0 0.5
Brugia malayi CXXC zinc finger family protein 0.0036 0.2362 0.2925
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 0.8074 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.8074 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.8074 1
Echinococcus granulosus DNA methyltransferase 2, putative 0.0021 0.0306 0.0379
Schistosoma mansoni tar DNA-binding protein 0.0076 0.8074 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.8074 1
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0021 0.0306 0.0379
Loa Loa (eye worm) hypothetical protein 0.0041 0.3111 0.3853
Schistosoma mansoni tar DNA-binding protein 0.0076 0.8074 1
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0041 0.3111 0.3853
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.3788 0.4692
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.8074 1
Echinococcus granulosus disco interacting protein 2 0.0041 0.3111 0.3853
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0021 0.0306 0.0379
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.3788 0.4692
Leishmania major modification methylase-like protein 0.0021 0.0306 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.8074 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.8074 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.3788 0.4692
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0021 0.0306 0.0306
Toxoplasma gondii hypothetical protein 0.009 1 1
Schistosoma mansoni cpg binding protein 0.0036 0.2362 0.2925
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.3788 0.4692
Loa Loa (eye worm) TAR-binding protein 0.0076 0.8074 1
Toxoplasma gondii DNA methyltransferase 2, putative 0.0021 0.0306 0.0306
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.3788 0.4692
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0021 0.0306 0.0306
Brugia malayi Disco-interacting protein 2 homolog 0.0041 0.3111 0.3853
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0021 0.0306 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Echinococcus multilocularis disco interacting protein 2 0.0041 0.3111 0.3853
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.3788 0.4692
Onchocerca volvulus 0.0041 0.3111 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0036 0.2362 0.2925
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0021 0.0306 1
Brugia malayi TAR-binding protein 0.0076 0.8074 1
Schistosoma mansoni cpg binding protein 0.0036 0.2362 0.2925
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.3788 0.4692
Echinococcus granulosus tar DNA binding protein 0.0076 0.8074 1
Schistosoma mansoni cpg binding protein 0.0036 0.2362 0.2925
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0021 0.0306 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 6.67 uM PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 79 uM PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.8913 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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

No literature references available for this target.

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