Detailed information for compound 1281805

Basic information

Technical information
  • TDR Targets ID: 1281805
  • Name: (5R)-1-(4-cyclohexylbutyl)-5-[(4-hydroxypheny l)methyl]imidazolidine-2-thione
  • MW: 346.53 | Formula: C20H30N2OS
  • H donors: 1 H acceptors: 1 LogP: 5.65 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)C[C@@H]1CN=C(N1CCCCC1CCCCC1)S
  • InChi: 1S/C20H30N2OS/c23-19-11-9-17(10-12-19)14-18-15-21-20(24)22(18)13-5-4-8-16-6-2-1-3-7-16/h9-12,16,18,23H,1-8,13-15H2,(H,21,24)/t18-/m1/s1
  • InChiKey: GGUQPJAJDWJTCO-GOSISDBHSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (5R)-1-(4-cyclohexylbutyl)-5-[(4-hydroxyphenyl)methyl]-2-imidazolidinethione
  • (5R)-1-(4-cyclohexylbutyl)-5-(4-hydroxybenzyl)imidazolidine-2-thione
  • MLS000862776
  • SMR000444676

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Sus scrofa Calpain 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis calpain A Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus granulosus family C2 unassigned peptidase C02 family Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum Calpain-A, putative Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum Calpain-1 catalytic subunit, putative Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus granulosus calpain A Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis calpain family protein 1, d Get druggable targets OG5_127139 All targets in OG5_127139
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Onchocerca volvulus Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum ko:K08585 calpain, invertebrate, putative Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni calpain C (C02 family) Calpain 2   324 aa 319 aa 27.3 %
Plasmodium vivax hypothetical protein, conserved Calpain 2   324 aa 277 aa 19.9 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Echinococcus multilocularis calpain Calpain 2   324 aa 320 aa 31.9 %
Echinococcus granulosus calpain Calpain 2   324 aa 322 aa 31.7 %
Schistosoma japonicum Calpain-9, putative Calpain 2   324 aa 275 aa 27.6 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Echinococcus multilocularis hypothetical protein Calpain 2   324 aa 297 aa 27.9 %
Echinococcus granulosus calpain A Calpain 2   324 aa 297 aa 27.6 %
Schistosoma mansoni calpain (C02 family) Calpain 2   324 aa 318 aa 24.2 %
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
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0082 0.1901 0.2333
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0059 0.1165 0.1165
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0817 0.1003
Echinococcus granulosus CREB binding protein 0.0202 0.5813 0.7136
Schistosoma mansoni hypothetical protein 0.0205 0.5884 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0057 0.1092 0.1092
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0817 0.1388
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0157 0.4337 0.4337
Loa Loa (eye worm) hypothetical protein 0.0059 0.1165 0.143
Loa Loa (eye worm) CBP-B 0.0141 0.3808 0.4675
Schistosoma mansoni hypothetical protein 0.0056 0.1064 0.1808
Onchocerca volvulus 0.0175 0.4934 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0817 0.1388
Echinococcus granulosus CREB binding protein 0.0125 0.3298 0.4048
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0157 0.4337 0.4337
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0449 0.0552
Echinococcus multilocularis CREB binding protein 0.0139 0.375 0.4605
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0332 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0584 0.0717
Brugia malayi hypothetical protein 0.0274 0.8145 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.1021 0.1254
Onchocerca volvulus 0.0056 0.1064 0.0109
Schistosoma mansoni hypothetical protein 0.0041 0.0584 0.0992
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0332 1 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0059 0.1165 0.1165
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3487 0.5925
Plasmodium vivax calpain, putative 0.0023 0 0.5
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.017 0.4747 0.5828
Echinococcus multilocularis tar DNA binding protein 0.0131 0.3487 0.4281
Brugia malayi MH2 domain containing protein 0.0144 0.3924 0.4818
Toxoplasma gondii transporter, cation channel family protein 0.0059 0.1165 1
Echinococcus granulosus survival motor neuron protein 1 0.0274 0.8145 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1201 0.1475
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.017 0.4747 0.5828
Brugia malayi calpain family protein 1 0.0078 0.1772 0.2175
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0332 1 1
Echinococcus multilocularis calpain A 0.0082 0.1901 0.2333
Echinococcus granulosus CREB binding protein 0.0033 0.0326 0.04
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.017 0.4747 0.8068
Loa Loa (eye worm) voltage-dependent calcium channel 0.0059 0.1165 0.143
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0817 0.1003
Loa Loa (eye worm) hypothetical protein 0.0055 0.1021 0.1254
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0082 0.1901 0.323
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0817 0.1003
Echinococcus granulosus voltage dependent calcium channel 0.017 0.4747 0.5828
Loa Loa (eye worm) hypothetical protein 0.0052 0.0934 0.1146
Loa Loa (eye worm) calcium channel 0.017 0.4747 0.5828
Loa Loa (eye worm) hypothetical protein 0.006 0.1201 0.1475
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3487 0.5925
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.1323 0.1323
Brugia malayi TAR-binding protein 0.0131 0.3487 0.4281
Loa Loa (eye worm) hypothetical protein 0.0052 0.0934 0.1146
Mycobacterium ulcerans hypothetical protein 0.0175 0.4912 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0584 0.0717
Mycobacterium tuberculosis Conserved hypothetical protein 0.0175 0.4912 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.017 0.4747 0.5828
Schistosoma mansoni voltage-gated cation channel 0.017 0.4747 0.8068
Echinococcus multilocularis voltage dependent calcium channel 0.017 0.4747 0.5828
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0817 0.1003
Brugia malayi TAZ zinc finger family protein 0.0202 0.5813 0.7136
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3924 0.4818
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0078 0.1772 0.3011
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3487 0.5925
Echinococcus multilocularis CREB binding protein 0.0033 0.0326 0.04
Brugia malayi RNA binding protein 0.0131 0.3487 0.4281
Echinococcus granulosus calpain A 0.0082 0.1901 0.2333
Loa Loa (eye worm) calpain family protein 1 0.0055 0.1021 0.1254
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.017 0.4747 0.5828
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.017 0.4747 0.5828
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.1064 0.1306
Echinococcus granulosus geminin 0.0205 0.5884 0.7224
Loa Loa (eye worm) hypothetical protein 0.0078 0.1772 0.2175
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0817 0.1003
Loa Loa (eye worm) hypothetical protein 0.0078 0.1772 0.2175
Loa Loa (eye worm) calpain family protein 1 0.0078 0.1772 0.2175
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0131 0.3487 0.4281
Brugia malayi hypothetical protein 0.0175 0.4934 0.6058
Schistosoma mansoni hypothetical protein 0.0205 0.5884 1
Loa Loa (eye worm) RNA binding protein 0.0131 0.3487 0.4281
Echinococcus multilocularis geminin 0.0205 0.5884 0.7224
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.1323 0.1323
Loa Loa (eye worm) hypothetical protein 0.0095 0.2331 0.2861
Echinococcus multilocularis survival motor neuron protein 1 0.0274 0.8145 1
Loa Loa (eye worm) hypothetical protein 0.0175 0.4934 0.6058
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0064 0.1323 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.1323 0.1624
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.1323 0.1624
Echinococcus multilocularis voltage dependent calcium channel 0.017 0.4747 0.5828
Loa Loa (eye worm) hypothetical protein 0.017 0.4747 0.5828
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.1323 0.1624
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0047 0.0761 0.0761
Echinococcus multilocularis CREB binding protein 0.0033 0.0326 0.04
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.1323 0.1624
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0157 0.4337 0.4337
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0817 0.1388
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.1323 0.1323
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.017 0.4747 0.5828
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0082 0.1901 0.2333
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.1323 0.2248
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0047 0.0761 0.0761
Echinococcus granulosus tar DNA binding protein 0.0131 0.3487 0.4281
Schistosoma mansoni survival motor neuron protein 0.0056 0.1064 0.1808
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.017 0.4747 0.8068
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0202 0.5813 0.9878
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0047 0.0761 0.0761
Echinococcus granulosus voltage dependent calcium channel 0.0059 0.1165 0.143
Echinococcus granulosus CREB binding protein 0.0033 0.0326 0.04
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.017 0.4747 0.5828
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0817 0.1003
Brugia malayi calpain family protein 1 0.0078 0.1772 0.2175
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0064 0.1323 0.1323
Echinococcus multilocularis CREB binding protein 0.0033 0.0326 0.04
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1201 0.1475
Loa Loa (eye worm) TAR-binding protein 0.0131 0.3487 0.4281
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3924 0.4818
Loa Loa (eye worm) hypothetical protein 0.0274 0.8145 1
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.0449 0.0552
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3487 0.5925
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3487 0.5925
Echinococcus multilocularis calpain family protein 1, d 0.0055 0.1021 0.1254
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0047 0.0761 0.0761
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0082 0.1901 0.323
Toxoplasma gondii hypothetical protein 0.0053 0.0983 0.2156
Schistosoma mansoni CREB-binding protein 2 0.0202 0.5813 0.9878
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.017 0.4747 0.5828
Brugia malayi RNA recognition motif domain containing protein 0.0131 0.3487 0.4281
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1201 0.1475

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 12.24095627 um PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)] ChEMBL. No reference
Potency (functional) 0.8199 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 18.526 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) = 22.3872 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 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 (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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
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: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] 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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