Detailed information for compound 1420824

Basic information

Technical information
  • TDR Targets ID: 1420824
  • Name: 2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsul fanyl]pyrimidine-4,6-diamine
  • MW: 334.787 | Formula: C12H11ClN8S
  • H donors: 2 H acceptors: 5 LogP: 1.81 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)n1nnnc1CSc1nc(N)cc(n1)N
  • InChi: 1S/C12H11ClN8S/c13-7-1-3-8(4-2-7)21-11(18-19-20-21)6-22-12-16-9(14)5-10(15)17-12/h1-5H,6H2,(H4,14,15,16,17)
  • InChiKey: RSRRLCQEWRVEJX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[1-(4-chlorophenyl)-5-tetrazolyl]methylthio]pyrimidine-4,6-diamine
  • [6-amino-2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylthio]pyrimidin-4-yl]amine
  • 2-[[1-(4-chlorophenyl)-1,2,3,4-tetrazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine
  • SMR000172529
  • ZINC04126240
  • 2-[1-(4-Chloro-phenyl)-1H-tetrazol-5-ylmethylsulfanyl]-pyrimidine-4,6-diamine
  • ASN 02749179
  • MLS000566942

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.013 0.2951 0.6282
Schistosoma mansoni hypothetical protein 0.013 0.2951 0.438
Toxoplasma gondii isocitrate dehydrogenase 0.0049 0.093 0.429
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.1673 0.2483
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.1673 1
Loa Loa (eye worm) TAR-binding protein 0.0199 0.4698 0.4661
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0506 0.0441
Echinococcus multilocularis isocitrate dehydrogenase 0.0049 0.093 0.198
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0182 0.4269 1
Echinococcus granulosus replication factor c subunit 1 0.0051 0.0956 0.2036
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0049 0.093 0.429
Loa Loa (eye worm) hypothetical protein 0.0051 0.0956 0.0895
Brugia malayi RNA binding protein 0.0199 0.4698 0.463
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0051 0.0956 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.1673 1
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0051 0.0956 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.4269 0.423
Echinococcus granulosus tar DNA binding protein 0.0199 0.4698 1
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.0989 0.2105
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0079 0.1673 1
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0051 0.0956 0.4493
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0411 1 1
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0051 0.0956 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0383 0.0089
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0956 0.5
Schistosoma mansoni tar DNA-binding protein 0.0199 0.4698 0.6972
Loa Loa (eye worm) hypothetical protein 0.0028 0.0383 0.0318
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.1673 1
Entamoeba histolytica hypothetical protein 0.0051 0.0956 0.5
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0083 0.0176
Brugia malayi topoisomerase 0.0051 0.0956 0.0841
Plasmodium falciparum replication factor C subunit 1, putative 0.0051 0.0956 0.4493
Schistosoma mansoni tar DNA-binding protein 0.0199 0.4698 0.6972
Trypanosoma cruzi FHA domain containing protein, putative 0.0051 0.0956 1
Brugia malayi Pax transcription activation domain interacting protein 0.0051 0.0956 0.0841
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0126 0.0059
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0383 0.0089
Loa Loa (eye worm) isocitrate dehydrogenase 0.0049 0.093 0.0868
Loa Loa (eye worm) hypothetical protein 0.0033 0.0506 0.0441
Schistosoma mansoni topbp1 0.0051 0.0956 0.1419
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0051 0.0956 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0049 0.093 0.954
Echinococcus multilocularis GPCR, family 2 0.013 0.2951 0.6282
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0051 0.0956 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0956 0.0895
Echinococcus multilocularis musashi 0.0033 0.0506 0.1077
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.1673 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0383 0.0089
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.0989 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.0989 0.2105
Schistosoma mansoni DNA ligase IV 0.0051 0.0956 0.1419
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0956 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.1673 0.3561
Giardia lamblia Replication factor C, subunit 1 0.0051 0.0956 0.5
Echinococcus multilocularis nibrin 0.0051 0.0956 0.2036
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.1673 1
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0051 0.0956 0.5
Brugia malayi DKFZp564C0469 protein 0.0051 0.0956 0.0841
Brugia malayi hypothetical protein 0.0051 0.0956 0.0841
Schistosoma mansoni chromosome transmission fidelity factor 0.0051 0.0956 0.1419
Trypanosoma cruzi hypothetical protein, conserved 0.0051 0.0956 1
Schistosoma mansoni tar DNA-binding protein 0.0199 0.4698 0.6972
Schistosoma mansoni hypothetical protein 0.0281 0.6737 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.1673 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.1673 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0506 0.0385
Loa Loa (eye worm) latrophilin receptor protein 2 0.013 0.2951 0.2903
Schistosoma mansoni topbp1 0.0051 0.0956 0.1419
Schistosoma mansoni tar DNA-binding protein 0.0199 0.4698 0.6972
Brugia malayi hypothetical protein 0.0018 0.0137 0.0011
Onchocerca volvulus 0.0051 0.0956 0.1197
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0049 0.093 0.198
Brugia malayi TAR-binding protein 0.0199 0.4698 0.463
Brugia malayi latrophilin 2 splice variant baaae 0.0281 0.6737 0.6696
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.013 0.2951 0.2861
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.1673 1
Brugia malayi RNA recognition motif domain containing protein 0.0199 0.4698 0.463
Echinococcus multilocularis lamin 0.0033 0.0506 0.1077
Brugia malayi Latrophilin receptor protein 2 0.013 0.2951 0.2861
Schistosoma mansoni lamin 0.0033 0.0506 0.0751
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0049 0.093 0.138
Schistosoma mansoni intermediate filament proteins 0.0033 0.0506 0.0751
Loa Loa (eye worm) hypothetical protein 0.0016 0.0083 0.0015
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.013 0.2951 0.6282
Treponema pallidum DNA ligase (lig) 0.0051 0.0956 0.4493
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0051 0.0956 0.5
Brugia malayi hypothetical protein 0.0051 0.0956 0.0841
Schistosoma mansoni lamin 0.0033 0.0506 0.0751
Trichomonas vaginalis replication factor C large subunit, putative 0.0051 0.0956 0.5
Loa Loa (eye worm) RNA binding protein 0.0199 0.4698 0.4661
Loa Loa (eye worm) hypothetical protein 0.0079 0.1673 0.1616
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0956 0.5
Loa Loa (eye worm) hypothetical protein 0.0411 1 1
Echinococcus granulosus lamin dm0 0.0033 0.0506 0.1077
Trypanosoma cruzi hypothetical protein, conserved 0.0051 0.0956 1
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0051 0.0956 0.0841
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0049 0.093 0.198
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.0989 1
Echinococcus granulosus GPCR family 2 0.013 0.2951 0.6282
Echinococcus multilocularis tar DNA binding protein 0.0199 0.4698 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0049 0.093 0.954
Loa Loa (eye worm) hypothetical protein 0.0051 0.0956 0.0895
Schistosoma mansoni hypothetical protein 0.013 0.2951 0.438
Schistosoma mansoni hypothetical protein 0.013 0.2951 0.438
Brugia malayi Probable ClpP-like protease 0.0079 0.1673 0.1566
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.0989 0.4744
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0051 0.0956 0.4493
Loa Loa (eye worm) hypothetical protein 0.0281 0.6737 0.6715
Loa Loa (eye worm) hypothetical protein 0.0051 0.0956 0.0895
Brugia malayi hypothetical protein 0.0028 0.0383 0.0261
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0199 0.4698 0.4661
Echinococcus multilocularis replication factor c subunit 1 0.0051 0.0956 0.2036
Plasmodium vivax replication factor C subunit 1, putative 0.0051 0.0956 0.4493
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0049 0.093 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.013 0.2951 0.6282
Brugia malayi N-terminal motif family protein 0.0182 0.4269 0.4196
Loa Loa (eye worm) hypothetical protein 0.013 0.2951 0.2903
Echinococcus granulosus intermediate filament protein 0.0033 0.0506 0.1077
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.1673 0.3561
Brugia malayi Isocitrate dehydrogenase 0.0049 0.093 0.0814
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0049 0.093 0.198
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0049 0.093 0.954
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0383 0.0089
Brugia malayi intermediate filament protein 0.0033 0.0506 0.0385
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0049 0.093 0.429
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0049 0.093 0.954
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0079 0.1673 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.1673 1
Schistosoma mansoni tar DNA-binding protein 0.0199 0.4698 0.6972
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0049 0.093 0.198
Brugia malayi Calcitonin receptor-like protein seb-1 0.0411 1 1
Echinococcus multilocularis lamin dm0 0.0033 0.0506 0.1077
Schistosoma mansoni hypothetical protein 0.013 0.2951 0.438
Echinococcus granulosus nibrin 0.0051 0.0956 0.2036
Loa Loa (eye worm) hypothetical protein 0.0051 0.0956 0.0895
Toxoplasma gondii ATPase, AAA family protein 0.0051 0.0956 0.4493
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.013 0.2951 0.6282
Toxoplasma gondii isocitrate dehydrogenase 0.0049 0.093 0.429
Brugia malayi isocitrate dehydrogenase 0.0049 0.093 0.0814
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0083 0.0176
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0049 0.093 0.198
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0956 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0956 0.0895
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0956 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0506 0.0441
Loa Loa (eye worm) hypothetical protein 0.0032 0.0491 0.0426
Echinococcus granulosus lamin 0.0033 0.0506 0.1077

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (binding) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 13.1154 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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