Detailed information for compound 1276128

Basic information

Technical information
  • TDR Targets ID: 1276128
  • Name: 2-[1-cyclopentyl-4-[[5-[(4-methyl-1,2,4-triaz ol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin- 2-yl]ethanol
  • MW: 391.531 | Formula: C19H29N5O2S
  • H donors: 1 H acceptors: 3 LogP: 1.92 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(o1)Sc1nncn1C
  • InChi: 1S/C19H29N5O2S/c1-22-14-20-21-19(22)27-18-7-6-17(26-18)13-23-9-10-24(15-4-2-3-5-15)16(12-23)8-11-25/h6-7,14-16,25H,2-5,8-13H2,1H3
  • InChiKey: CCBQFWIHVAMBDB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[1-cyclopentyl-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-furyl]methyl]piperazin-2-yl]ethanol
  • 2-[1-cyclopentyl-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)thio]-2-furyl]methyl]-2-piperazinyl]ethanol
  • 2-[1-cyclopentyl-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)thio]-2-furyl]methyl]piperazin-2-yl]ethanol
  • 2-[1-cyclopentyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)piperazin-2-yl]ethanol
  • MLS000734160
  • SMR000317194

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0027 0.0467 0.045
Echinococcus multilocularis tar DNA binding protein 0.0134 0.322 0.322
Schistosoma mansoni hypothetical protein 0.0047 0.0976 0.0897
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.4697 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0467 0.0247
Loa Loa (eye worm) hypothetical protein 0.0229 0.5652 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1192 0.1192
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0248 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0467 0.0247
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.13 0.1224
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0467 0.2114
Loa Loa (eye worm) hypothetical protein 0.0053 0.1132 0.2002
Brugia malayi mbt repeat family protein 0.0058 0.1253 0.1898
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.9118 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0467 0.0826
Echinococcus multilocularis cpg binding protein 0.003 0.0537 0.0537
Brugia malayi mbt repeat family protein 0.0058 0.1253 0.1898
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0.1253 1
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.1253 0.1176
Schistosoma mansoni hypothetical protein 0.0399 1 1
Brugia malayi hypothetical protein 0.0229 0.5652 1
Echinococcus granulosus tumor protein p63 0.0361 0.9026 0.9026
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.1091 0.0951
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0248 0.5
Echinococcus granulosus geminin 0.0164 0.3987 0.3987
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0231 0.5686 0.5686
Loa Loa (eye worm) TAR-binding protein 0.0134 0.322 0.5696
Schistosoma mansoni hypothetical protein 0.0164 0.3987 0.3934
Schistosoma mansoni tar DNA-binding protein 0.0134 0.322 0.316
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.1253 0.1253
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1192 0.1115
Schistosoma mansoni hypothetical protein 0.0354 0.884 0.883
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.9118 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1192 0.1115
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.1132 0.1054
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.1253 0.1176
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.1457 0.2274
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.1253 0.1253
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0467 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1192 0.1115
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0248 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0229 0.5652 0.5652
Mycobacterium ulcerans hypothetical protein 0.0192 0.4697 1
Echinococcus granulosus cpg binding protein 0.003 0.0537 0.0537
Schistosoma mansoni hypothetical protein 0.0164 0.3987 0.3934
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0248 0.5
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.1457 0.1457
Loa Loa (eye worm) RNA binding protein 0.0134 0.322 0.5696
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.1378 0.1275
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.1253 0.1176
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.1253 0.1253
Onchocerca volvulus 0.0047 0.0976 0.6343
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1192 0.1192
Schistosoma mansoni survival motor neuron protein 0.0047 0.0976 0.0897
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0976 0.1387
Schistosoma mansoni tar DNA-binding protein 0.0134 0.322 0.316
Echinococcus multilocularis geminin 0.0164 0.3987 0.3987
Echinococcus granulosus tar DNA binding protein 0.0134 0.322 0.322
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.1457 0.1457
Echinococcus granulosus survival motor neuron protein 1 0.0229 0.5652 0.5652
Brugia malayi RNA binding protein 0.0134 0.322 0.552
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.9118 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.4198 0.4454
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0248 0.0439
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1192 0.1192
Onchocerca volvulus 0.0053 0.1132 0.8396
Loa Loa (eye worm) hypothetical protein 0.0058 0.1253 0.2217
Onchocerca volvulus 0.0058 0.1253 1
Schistosoma mansoni ap endonuclease 0.0018 0.0248 0.0162
Echinococcus multilocularis tumor protein p63 0.0361 0.9026 0.9026
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0467 1
Schistosoma mansoni tar DNA-binding protein 0.0134 0.322 0.316
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.9118 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.1457 0.1382
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0231 0.5686 0.5686
Schistosoma mansoni cpg binding protein 0.0028 0.0496 0.0412
Schistosoma mansoni tar DNA-binding protein 0.0134 0.322 0.316
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0467 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0248 0.0248
Schistosoma mansoni tar DNA-binding protein 0.0134 0.322 0.316
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1192 0.1192
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.1457 0.1457
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.1091 0.0951
Schistosoma mansoni cpg binding protein 0.003 0.0537 0.0454
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0467 0.0247
Brugia malayi CXXC zinc finger family protein 0.0028 0.0496 0.0503
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1192 0.1786
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.1138 0.8585
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.1457 0.1457
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.4198 0.4454
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.1253 0.1253
Brugia malayi RNA recognition motif domain containing protein 0.0134 0.322 0.552
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.1253 0.2217
Echinococcus multilocularis dnaJ subfamily B 0.0399 1 1
Schistosoma mansoni cpg binding protein 0.003 0.0537 0.0454
Schistosoma mansoni ap endonuclease 0.0018 0.0248 0.0162
Leishmania major hypothetical protein, conserved 0.0027 0.0467 0.0247
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.0087 0.0087
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0134 0.322 0.5696
Toxoplasma gondii hypothetical protein 0.0059 0.1284 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0248 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.1457 0.2578
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0051 0.1091 0.0951
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1192 0.211
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0496 0.0877
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.0087 0.0087
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0248 0.5
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.4198 0.4454
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.1091 0.0951
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0248 0.0046
Loa Loa (eye worm) MBCTL1 0.0066 0.1457 0.2578
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0248 0.0248
Brugia malayi TAR-binding protein 0.0134 0.322 0.552

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4716 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) = 3.5481 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) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.