Detailed information for compound 1229933

Basic information

Technical information
  • TDR Targets ID: 1229933
  • Name: 4-chloro-6-methoxy-2-methylsulfanyl-5-[(4-pro pan-2-yloxyphenyl)methyl]pyrimidine
  • MW: 338.852 | Formula: C16H19ClN2O2S
  • H donors: 0 H acceptors: 2 LogP: 5.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nc(Cl)c(c(n1)OC)Cc1ccc(cc1)OC(C)C
  • InChi: 1S/C16H19ClN2O2S/c1-10(2)21-12-7-5-11(6-8-12)9-13-14(17)18-16(22-4)19-15(13)20-3/h5-8,10H,9H2,1-4H3
  • InChiKey: SIOVMEHWMQQJJO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-chloro-5-[(4-isopropoxyphenyl)methyl]-6-methoxy-2-methylsulfanyl-pyrimidine
  • 4-chloro-5-[(4-isopropoxyphenyl)methyl]-6-methoxy-2-(methylthio)pyrimidine
  • 4-chloro-5-(4-isopropoxybenzyl)-6-methoxy-2-(methylthio)pyrimidine
  • 4-Chloro-5-(4-isopropoxy-benzyl)-6-methoxy-2-methylsulfanyl-pyrimidine
  • BAS 02141260
  • MLS000560359
  • SMR000177404
  • ZINC00379481
  • Oprea1_530175
  • EU-0040501
  • Oprea1_108891
  • STOCK2S-09803
  • AJ-292/14556276

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Entamoeba histolytica recQ family DNA helicase 0.0012 0.0003 0.0033
Brugia malayi Latrophilin receptor protein 2 0.005 0.0274 0.07
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0043 0.0228 0.0228
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.0084 0.0415
Schistosoma mansoni tar DNA-binding protein 0.0463 0.3244 0.3244
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0024 0.0088 0.0186
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.01 0.0519
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0123 0.6463
Loa Loa (eye worm) hypothetical protein 0.0038 0.019 0.0513
Mycobacterium ulcerans hypothetical protein 0.0038 0.019 0.5
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0043 0.0228 0.0208
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.019 0.8329
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0043 0.0228 1
Schistosoma mansoni survival motor neuron protein 0.0106 0.0676 0.0676
Loa Loa (eye worm) phosphatidylinositol 3 0.0015 0.002 0.0047
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0148 0.0827
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0024 0.0088 0.3759
Entamoeba histolytica hypothetical protein 0.0151 0.1003 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.019 0.1103
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.019 0.019
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0043 0.0228 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0043 0.0228 0.227
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0015 0.002 0.0756
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0463 0.3244 0.8903
Brugia malayi RNA recognition motif domain containing protein 0.0463 0.3244 0.8897
Onchocerca volvulus 0.0038 0.019 0.0468
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.0088 0.0437
Loa Loa (eye worm) hypothetical protein 0.0519 0.3644 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0024 0.0088 0.0232
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0106 0.0676 0.181
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0164 0.0932
Mycobacterium leprae Probable lipase LipE 0.0038 0.019 0.5
Schistosoma mansoni tar DNA-binding protein 0.0463 0.3244 0.3244
Schistosoma mansoni hypothetical protein 0.005 0.0274 0.0274
Mycobacterium ulcerans beta-lactamase 0.0038 0.019 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0151 0.1003 0.0985
Echinococcus multilocularis GPCR, family 2 0.005 0.0274 0.0254
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0123 0.0103
Schistosoma mansoni DNA helicase recq1 0.0024 0.0088 0.0088
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0228 0.1347
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0024 0.0088 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.0084 0.0415
Entamoeba histolytica hypothetical protein 0.0151 0.1003 1
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.019 0.8192
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0024 0.0088 0.0067
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.0084 0.0415
Echinococcus granulosus bloom syndrome protein 0.0024 0.0088 0.0067
Echinococcus multilocularis microtubule associated protein 2 0.1403 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0164 0.0932
Plasmodium vivax hypothetical protein, conserved 0.0038 0.019 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.019 0.019
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0035 0.0164 0.6934
Echinococcus granulosus survival motor neuron protein 1 0.0519 0.3644 0.3631
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.0274 0.0254
Plasmodium vivax SET domain protein, putative 0.0029 0.0123 0.6463
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0148 0.0827
Giardia lamblia GTOR 0.0043 0.0228 1
Echinococcus multilocularis bloom syndrome protein 0.0024 0.0088 0.0067
Loa Loa (eye worm) beta-lactamase 0.0038 0.019 0.0513
Loa Loa (eye worm) hypothetical protein 0.0012 0.0003 0.00000000019479
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0148 0.0827
Brugia malayi TAR-binding protein 0.0463 0.3244 0.8897
Loa Loa (eye worm) TAR-binding protein 0.0463 0.3244 0.8903
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.0826 0.2259
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.019 0.1103
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0244 0.1669 1
Mycobacterium ulcerans lipase LipD 0.0038 0.019 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.0274 0.07
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0125 0.068
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0003 0.0175
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0148 0.0827
Schistosoma mansoni hypothetical protein 0.005 0.0274 0.0274
Entamoeba histolytica recQ family helicase, putative 0.0024 0.0088 0.0874
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.01 0.0519
Brugia malayi Calcitonin receptor-like protein seb-1 0.0158 0.1048 0.2835
Entamoeba histolytica hypothetical protein 0.0151 0.1003 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.019 0.017
Echinococcus multilocularis tar DNA binding protein 0.0463 0.3244 0.323
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0102 0.0531
Loa Loa (eye worm) hypothetical protein 0.0108 0.0689 0.1885
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0018 0.0045 0.1204
Trichomonas vaginalis set domain proteins, putative 0.0229 0.156 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0024 0.0088 0.0437
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.0038 0.019 0.0513
Schistosoma mansoni microtubule-associated protein tau 0.1403 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.0274 0.0254
Brugia malayi beta-lactamase 0.0038 0.019 0.0469
Trichomonas vaginalis esterase, putative 0.0038 0.019 0.1103
Schistosoma mansoni blooms syndrome DNA helicase 0.0012 0.0003 0.0003
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0024 0.0088 0.0067
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.019 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.0084 0.0413
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0123 0.0103
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.019 0.017
Onchocerca volvulus 0.0229 0.156 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0123 0.0103
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0015 0.002 0.0756
Schistosoma mansoni tar DNA-binding protein 0.0463 0.3244 0.3244
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.0084 0.0413
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0102 0.0531
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0015 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0024 0.0088 0.0232
Echinococcus multilocularis survival motor neuron protein 1 0.0519 0.3644 0.3631
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0228 0.1347
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0043 0.0228 0.0572
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0024 0.0088 0.3248
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0228 0.1347
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0024 0.0088 0.0067
Schistosoma mansoni transcription factor LCR-F1 0.0151 0.1003 0.1003
Brugia malayi Pre-SET motif family protein 0.0201 0.136 0.3698
Trypanosoma cruzi target of rapamycin kinase 3 0.0035 0.0164 0.7166
Brugia malayi hypothetical protein 0.0151 0.1003 0.2712
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0043 0.0228 1
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0021 0.0063 0.207
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0118 0.0636
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.0274 0.0254
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0043 0.0228 1
Mycobacterium leprae conserved hypothetical protein 0.0038 0.019 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0148 0.0827
Brugia malayi Bloom's syndrome protein homolog 0.0024 0.0088 0.0186
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0151 0.1003 0.0985
Loa Loa (eye worm) RNA binding protein 0.0463 0.3244 0.8903
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0012 0.0003 0.0175
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0102 0.0531
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0024 0.0088 0.0186
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0043 0.0228 1
Onchocerca volvulus 0.0106 0.0676 0.3849
Schistosoma mansoni hypothetical protein 0.005 0.0274 0.0274
Onchocerca volvulus 0.0038 0.019 0.0468
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0158 0.1048 0.2869
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0035 0.0164 0.6934
Brugia malayi beta-lactamase family protein 0.0038 0.019 0.0469
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0024 0.0088 0.4609
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0043 0.0228 0.227
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.019 0.0513
Loa Loa (eye worm) hypothetical protein 0.005 0.0274 0.0743
Brugia malayi latrophilin 2 splice variant baaae 0.0108 0.0689 0.1847
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0164 0.0932
Loa Loa (eye worm) hypothetical protein 0.0038 0.019 0.0513
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0148 0.0827
Echinococcus granulosus GPCR family 2 0.005 0.0274 0.0254
Loa Loa (eye worm) RecQ helicase 0.0024 0.0088 0.0232
Leishmania major hypothetical protein, conserved 0.0038 0.019 0.8192
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0043 0.0228 0.0208
Loa Loa (eye worm) hypothetical protein 0.0038 0.019 0.0513
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.0084 0.0415
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.136 0.3728
Brugia malayi Pre-SET motif family protein 0.0029 0.0123 0.0283
Toxoplasma gondii ABC1 family protein 0.0038 0.019 1
Schistosoma mansoni hypothetical protein 0.005 0.0274 0.0274
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0115 0.0095
Schistosoma mansoni tar DNA-binding protein 0.0463 0.3244 0.3244
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0123 0.0123
Brugia malayi hypothetical protein 0.0519 0.3644 1
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0024 0.0088 0.3248
Onchocerca volvulus 0.0038 0.019 0.0468
Toxoplasma gondii target of rapamycin (TOR), putative 0.0032 0.0148 0.7767
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.019 0.8329
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0123 0.0123
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.019 0.1103
Loa Loa (eye worm) hypothetical protein 0.0038 0.019 0.0513
Schistosoma mansoni hypothetical protein 0.0108 0.0689 0.0689
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.019 0.1103
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.0084 0.0413
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0164 0.0932
Brugia malayi MH2 domain containing protein 0.0127 0.0826 0.2223
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0024 0.0088 0.4609
Schistosoma mansoni hypothetical protein 0.0106 0.0676 0.0676
Loa Loa (eye worm) hypothetical protein 0.0038 0.019 0.0513
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0024 0.0088 0.0067
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0123 0.0123
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.0274 0.0254
Schistosoma mansoni DNA helicase recq5 0.0024 0.0088 0.0088
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.019 0.5
Brugia malayi beta-lactamase family protein 0.0038 0.019 0.0469
Schistosoma mansoni tar DNA-binding protein 0.0463 0.3244 0.3244
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.0182 0.105
Brugia malayi RNA binding protein 0.0463 0.3244 0.8897
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0024 0.0088 0.5
Schistosoma mansoni hypothetical protein 0.0151 0.1003 0.1003
Loa Loa (eye worm) hypothetical protein 0.0029 0.0123 0.0328
Treponema pallidum ATP-dependent DNA helicase 0.0012 0.0003 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.0274 0.0743
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0148 0.0827
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.019 0.1103
Echinococcus granulosus tar DNA binding protein 0.0463 0.3244 0.323
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.0826 0.2259
Entamoeba histolytica hypothetical protein 0.0151 0.1003 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0043 0.0228 0.0616
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0164 0.0932
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.0088 0.0437
Loa Loa (eye worm) hypothetical protein 0.0158 0.1048 0.2869
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0043 0.0228 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.019 0.0469
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0158 0.1048 0.2835

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.0418 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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