Detailed information for compound 1296644

Basic information

Technical information
  • TDR Targets ID: 1296644
  • Name: 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(oxol an-2-ylmethyl)propanamide
  • MW: 297.377 | Formula: C12H19N5O2S
  • H donors: 3 H acceptors: 3 LogP: 0.51 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(Sc1nc(N)cc(n1)N)C)NCC1CCCO1
  • InChi: 1S/C12H19N5O2S/c1-7(11(18)15-6-8-3-2-4-19-8)20-12-16-9(13)5-10(14)17-12/h5,7-8H,2-4,6H2,1H3,(H,15,18)(H4,13,14,16,17)
  • InChiKey: KSFVOFUKOGMVJQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(tetrahydrofuran-2-ylmethyl)propanamide
  • 2-[(4,6-diamino-2-pyrimidinyl)thio]-N-(2-tetrahydrofuranylmethyl)propanamide
  • 2-[(4,6-diaminopyrimidin-2-yl)thio]-N-(tetrahydrofurfuryl)propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No 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 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi sterile alpha and TIR motif containing protein 1 isoform a 0.0025 0.0089 0.0171
Loa Loa (eye worm) hypothetical protein 0.0096 0.093 0.1726
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.012 0.7452
Schistosoma mansoni hypothetical protein 0.0025 0.0089 0.0089
Echinococcus multilocularis Sterile alpha motif SAM 0.0025 0.0089 0.0059
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0486 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.015 1
Echinococcus multilocularis geminin 0.0205 0.2213 0.2259
Schistosoma mansoni hypothetical protein 0.0025 0.0089 0.0089
Schistosoma mansoni phd finger protein 0.0043 0.0293 0.0293
Schistosoma mansoni DNAj-like protein 0.0025 0.0089 0.0089
Toxoplasma gondii hypothetical protein 0.0026 0.0094 0.135
Brugia malayi hypothetical protein 0.002 0.0022 0.0042
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0057 0.6389
Echinococcus granulosus importin subunit beta 1 0.0028 0.012 0.0146
Echinococcus multilocularis SAM and MBT domain containing protein 0.0387 0.4371 0.4494
Echinococcus multilocularis Sterile alpha motif type 0.0025 0.0089 0.0059
Echinococcus multilocularis polyhomeotic protein 2 0.0025 0.0089 0.0059
Trypanosoma brucei SAM domain (Sterile alpha motif), putative 0.0025 0.0089 0.4846
Entamoeba histolytica hypothetical protein 0.0023 0.0057 1
Echinococcus granulosus sterile alpha and tir motif containing protein 0.0025 0.0089 0.0095
Echinococcus multilocularis liprin alpha 2 0.0025 0.0089 0.0059
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0329 0.3685 0.3784
Loa Loa (eye worm) hypothetical protein 0.0025 0.0089 0.0109
Echinococcus multilocularis histone acetyltransferase MYST2 0.0096 0.093 0.093
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0029 0.013 0.0101
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0026 0.0092 0.0099
Brugia malayi hypothetical protein 0.003 0.015 0.0286
Schistosoma mansoni ran 0.0021 0.0033 0.0033
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.015 1
Echinococcus granulosus polyhomeotic proximal chromatin protein 0.0025 0.0089 0.0095
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0387 0.4371 0.4371
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0029 0.013 0.013
Loa Loa (eye worm) hypothetical protein 0.003 0.015 0.0225
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0486 0.5
Plasmodium vivax importin-beta 2, putative 0.0028 0.012 0.7452
Echinococcus multilocularis chromobox protein 2 0.0198 0.2136 0.2178
Schistosoma mansoni sex comb on midleg homolog 0.0267 0.2953 0.2953
Loa Loa (eye worm) CHromoDomain protein family member 0.0029 0.013 0.0187
Schistosoma mansoni hypothetical protein 0.0329 0.3685 0.3685
Brugia malayi Importin beta-1 subunit 0.0028 0.012 0.0229
Loa Loa (eye worm) hypothetical protein 0.0025 0.0089 0.0109
Schistosoma mansoni cpg binding protein 0.0045 0.0322 0.0322
Schistosoma mansoni spingomyelin synthetase-related 0.0025 0.0089 0.0089
Echinococcus granulosus sphingomyelin synthase protein 1 0.0025 0.0089 0.0095
Echinococcus granulosus liprin alpha 2 0.0025 0.0089 0.0095
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0486 0.5
Schistosoma mansoni lip-related protein (liprin) alpha 0.0025 0.0089 0.0089
Schistosoma mansoni importin beta-1 0.0028 0.012 0.012
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0057 0.6389
Echinococcus granulosus Sterile alpha motif type 0.0025 0.0089 0.0095
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0349 0.0328
Onchocerca volvulus 0.0025 0.0089 0.0171
Loa Loa (eye worm) tnks protein 0.0025 0.0089 0.0109
Trypanosoma brucei Present in the outer mitochondrial membrane proteome 24 0.0025 0.0089 0.4846
Schistosoma mansoni cpg binding protein 0.0028 0.0119 0.0119
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0057 0.6389
Toxoplasma gondii PLU-1 family protein 0.0044 0.0312 0.6172
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0029 0.013 0.0163
Brugia malayi Shank2E 0.0025 0.0089 0.0171
Echinococcus granulosus liprin alpha 2 0.0025 0.0089 0.0095
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0116 0.1167 0.1175
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0329 0.3685 0.6126
Onchocerca volvulus 0.0025 0.0089 0.0171
Echinococcus multilocularis lysine specific demethylase 5A 0.0078 0.0712 0.0704
Brugia malayi jmjC domain containing protein 0.0026 0.0092 0.0176
Onchocerca volvulus 0.0028 0.0119 0.0227
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0033 0.1443
Trichomonas vaginalis c2h2 zinc finger protein, putative 0.0025 0.0089 1
Echinococcus granulosus geminin 0.0205 0.2213 0.3657
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0486 1
Schistosoma mansoni Protein aveugle 0.0025 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.0025 0.0089 0.0109
Schistosoma mansoni cpg binding protein 0.0045 0.0322 0.0322
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.015 1
Schistosoma mansoni chromobox protein 0.0198 0.2136 0.2136
Schistosoma mansoni polyhomeotic 0.0025 0.0089 0.0089
Plasmodium falciparum importin beta, putative 0.0028 0.012 0.782
Echinococcus multilocularis polyhomeotic proximal chromatin protein 0.0025 0.0089 0.0059
Schistosoma mansoni jumonji/arid domain-containing protein 0.0095 0.0916 0.0916
Schistosoma mansoni myst-related protein 0.0019 0.0013 0.0013
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0486 0.076
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0349 0.0328
Echinococcus multilocularis importin subunit beta 1 0.0028 0.012 0.009
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0298 0.332 0.6323
Echinococcus multilocularis dnaJ subfamily B 0.0396 0.4481 0.4608
Loa Loa (eye worm) hypothetical protein 0.0028 0.012 0.0168
Giardia lamblia Giardia trophozoite antigen GTA-1 0.0025 0.0089 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.0488 0.0488
Echinococcus granulosus pdz domain containing protein 0.0025 0.0089 0.0095
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0119 0.0165
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0033 0.0175 0.3131
Schistosoma mansoni Protein aveugle 0.0025 0.0089 0.0089
Brugia malayi bicaudal-C 0.0025 0.0089 0.0171
Brugia malayi CHD4 protein 0.0029 0.013 0.0248
Trichomonas vaginalis ran, putative 0.0021 0.0033 0.3595
Echinococcus multilocularis cpg binding protein 0.0045 0.0322 0.03
Schistosoma mansoni myelin transcription factor 1 myt1 0.0096 0.093 0.093
Plasmodium vivax protein kinase, putative 0.0025 0.0089 0.4846
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0486 0.0486
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0835 0.9687 1
Trypanosoma cruzi Kinesin-13 5, putative 0.0025 0.0089 0.4846
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0349 0.0349
Echinococcus granulosus histone acetyltransferase MYST2 0.0096 0.093 0.1505
Brugia malayi mbt repeat family protein 0.0278 0.3081 0.5889
Loa Loa (eye worm) MBCTL1 0.0096 0.093 0.1726
Loa Loa (eye worm) mbt repeat family protein 0.0278 0.3081 0.5864
Schistosoma mansoni lar interacting protein (lip)-related protein 0.0025 0.0089 0.0089
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0349 0.0668
Echinococcus granulosus lysine specific demethylase 5A 0.0095 0.0916 0.1481
Echinococcus granulosus polycomb protein SCMH1 0.0267 0.2953 0.4897
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0349 0.0349
Echinococcus granulosus snurportin 1 0.0298 0.332 0.5513
Brugia malayi AIDA-1b 0.0025 0.0089 0.0171
Schistosoma mansoni jumonji/arid domain-containing protein 0.0095 0.0916 0.0916
Giardia lamblia Kinesin-13 0.0025 0.0089 1
Echinococcus multilocularis liprin alpha 2 0.0025 0.0089 0.0059
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0349 0.0531
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0349 0.0609
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0486 0.0486
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0486 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0089 0.0109
Loa Loa (eye worm) hypothetical protein 0.0025 0.0089 0.0109
Loa Loa (eye worm) hypothetical protein 0.0459 0.5232 1
Trypanosoma cruzi hypothetical protein 0.0025 0.0089 0.4846
Echinococcus granulosus polyhomeotic protein 2 0.0025 0.0089 0.0095
Loa Loa (eye worm) hypothetical protein 0.0025 0.0089 0.0109
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.012 0.7452
Onchocerca volvulus 0.0025 0.0089 0.0171
Loa Loa (eye worm) jmjC domain-containing protein 0.0139 0.1439 0.2705
Echinococcus granulosus histone acetyltransferase myst3 0.0043 0.0293 0.0437
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0349 0.0349
Brugia malayi coiled-coil like protein 1 0.0025 0.0089 0.0171
Onchocerca volvulus Tankyrase homolog 0.0025 0.0089 0.0171
Onchocerca volvulus 0.0025 0.0089 0.0171
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0096 0.093 0.093
Plasmodium vivax JmjC domain containing protein 0.0029 0.0135 0.8771
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0057 0.2114
Entamoeba histolytica Ran family GTPase 0.0021 0.0033 0.4438
Echinococcus granulosus cpg binding protein 0.0045 0.0322 0.0486
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0026 0.0092 0.0061
Schistosoma mansoni jumonji domain containing protein 0.0026 0.0092 0.0092
Schistosoma mansoni hypothetical protein 0.0205 0.2213 0.2213
Echinococcus granulosus Sterile alpha motif SAM 0.0025 0.0089 0.0095
Leishmania major hypothetical protein, conserved 0.003 0.015 0.2586
Brugia malayi cask-interacting protein 2 0.0025 0.0089 0.0171
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0486 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.015 1
Echinococcus granulosus chromobox protein 2 0.0198 0.2136 0.3527
Trichomonas vaginalis conserved hypothetical protein 0.0025 0.0089 1
Echinococcus multilocularis polycomb protein SCMH1 0.0267 0.2953 0.3025
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.015 1
Brugia malayi jmjC domain containing protein 0.0139 0.1439 0.275
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0524 0.5996 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0096 0.093 0.1505
Brugia malayi mbt repeat family protein 0.0459 0.5232 1
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0116 0.1167 0.1902
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0096 0.093 0.1778
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.015 1
Leishmania major importin beta-1 subunit, putative 0.0023 0.0057 0.0547
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0349 0.0531
Brugia malayi CXXC zinc finger family protein 0.0028 0.0119 0.0227
Onchocerca volvulus 0.0025 0.0089 0.0171
Echinococcus multilocularis sterile alpha and tir motif containing protein 0.0025 0.0089 0.0059
Schistosoma mansoni hypothetical protein 0.0396 0.4481 0.4481
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.012 0.1927
Loa Loa (eye worm) hypothetical protein 0.0025 0.0089 0.0109
Onchocerca volvulus 0.0303 0.3382 0.6463
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0524 0.5996 0.6177
Echinococcus granulosus dnaJ subfamily B 0.0396 0.4481 0.746
Trichomonas vaginalis cgi-62, putative 0.0025 0.0089 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.0413 0.8402
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0459 0.5232 1
Loa Loa (eye worm) AIDA-1b 0.0025 0.0089 0.0109
Brugia malayi Sphingomyelin synthase-related 1 0.0025 0.0089 0.0171
Schistosoma mansoni myst-related protein 0.0019 0.0013 0.0013
Echinococcus multilocularis sphingomyelin synthase protein 1 0.0025 0.0089 0.0059
Loa Loa (eye worm) hypothetical protein 0.0025 0.0089 0.0109
Loa Loa (eye worm) toll and interleukin 1 receptor domain-containing protein isoform f 0.0025 0.0089 0.0109
Brugia malayi F/Y-rich N-terminus family protein 0.0024 0.0075 0.0143
Brugia malayi Liprin-alpha 2 0.0025 0.0089 0.0171
Brugia malayi hypothetical protein 0.0025 0.0089 0.0171
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0486 0.0469
Schistosoma mansoni sex comb on midleg homolog 0.0267 0.2953 0.2953
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0033 0.0062
Plasmodium falciparum JmjC domain-containing protein, putative 0.0029 0.0135 0.8949
Schistosoma mansoni ran 0.0021 0.0033 0.0033
Echinococcus multilocularis pdz domain containing protein 0.0025 0.0089 0.0059
Echinococcus granulosus SAM and MBT domain containing protein 0.0387 0.4371 0.7276
Schistosoma mansoni hypothetical protein 0.0205 0.2213 0.2213
Echinococcus multilocularis snurportin 1 0.0298 0.332 0.3405
Trypanosoma cruzi Kinesin-13 5, putative 0.0025 0.0089 0.4846
Schistosoma mansoni hypothetical protein 0.0298 0.332 0.332
Brugia malayi hypothetical protein 0.0025 0.0089 0.0171
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.015 0.2586
Onchocerca volvulus 0.0025 0.0089 0.0171
Echinococcus multilocularis histone acetyltransferase myst3 0.0043 0.0293 0.027
Brugia malayi RNA, U transporter 1 0.0079 0.073 0.1395

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0731 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7943 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] 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
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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