Detailed information for compound 1309361

Basic information

Technical information
  • TDR Targets ID: 1309361
  • Name: 3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-ph enylethyl)thiourea
  • MW: 320.837 | Formula: C16H17ClN2OS
  • H donors: 2 H acceptors: 1 LogP: 3.8 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)C)N=C(NCC(c1ccccc1)O)S
  • InChi: 1S/C16H17ClN2OS/c1-11-9-13(17)7-8-14(11)19-16(21)18-10-15(20)12-5-3-2-4-6-12/h2-9,15,20H,10H2,1H3,(H2,18,19,21)
  • InChiKey: HXQCRQSNOQDWEO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(4-chloro-2-methyl-phenyl)-1-(2-hydroxy-2-phenyl-ethyl)thiourea
  • MLS001181218
  • SMR000502370
  • STK143321

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
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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 Latrophilin receptor protein 2 0.0019 0.0006 0.0311
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.0088 0.4886
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0064 0.0996
Brugia malayi CHE-14 protein 0.0043 0.0025 0.1387
Schistosoma mansoni microtubule-associated protein tau 0.08 0.0645 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.0064 0.3563
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.002 0.0307
Echinococcus granulosus metabotropic glutamate receptor 2 0.0034 0.0018 0.0278
Onchocerca volvulus Huntingtin homolog 0.0123 0.0091 1
Brugia malayi beta-lactamase family protein 0.0071 0.0048 0.2687
Brugia malayi hypothetical protein 0.0036 0.002 0.1098
Loa Loa (eye worm) hypothetical protein 0.0123 0.0091 0.5029
Loa Loa (eye worm) hypothetical protein 0.0019 0.0006 0.0311
Loa Loa (eye worm) hypothetical protein 0.0071 0.0048 0.2687
Schistosoma mansoni metabotropic glutamate receptor 0.002 0.0006 0.0097
Brugia malayi Metabotropic glutamate receptor precursor. 0.0041 0.0023 0.1293
Echinococcus granulosus Niemann Pick C1 protein 0.0142 0.0107 0.1652
Echinococcus granulosus lamin dm0 0.0031 0.0016 0.0242
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0006 0.0311
Loa Loa (eye worm) hypothetical protein 0.0071 0.0048 0.2687
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0004 0.0206
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.0002 0.0036
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0034 0.0018 0.0271
Echinococcus multilocularis Niemann Pick C1 protein 0.01 0.0072 0.1081
Brugia malayi hypothetical protein 0.0123 0.0091 0.5029
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0006 0.0087
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0037 0.002 0.112
Echinococcus granulosus microtubule associated protein 2 0.08 0.0645 1
Onchocerca volvulus 0.0071 0.0048 0.5343
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 1.2226 1 1
Mycobacterium ulcerans transcriptional regulator 1.2226 1 1
Onchocerca volvulus 0.0071 0.0048 0.5343
Brugia malayi metabotropic glutamate receptor type 2 0.002 0.0006 0.0346
Schistosoma mansoni hypothetical protein 0.0019 0.0006 0.0087
Echinococcus granulosus lamin 0.0031 0.0016 0.0242
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0232 0.018 1
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0016 0.0865
Trypanosoma brucei hypothetical protein, conserved 0.0071 0.0048 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.0043 0.0025 0.0378
Echinococcus multilocularis GPCR, family 2 0.0019 0.0006 0.0085
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.0064 0.3563
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.002 0.0307
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0004 0.0206
Echinococcus multilocularis Niemann Pick C1 protein 0.0142 0.0107 0.161
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0016 0.0865
Brugia malayi beta-lactamase 0.0071 0.0048 0.2687
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0064 0.0996
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0006 0.0311
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0039 0.2179
Echinococcus granulosus Niemann Pick C1 protein 0.01 0.0072 0.1109
Schistosoma mansoni hypothetical protein 0.0019 0.0006 0.0087
Schistosoma mansoni hypothetical protein 0.0041 0.0024 0.0368
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0064 0.0996
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0046 0.0028 0.0432
Loa Loa (eye worm) hypothetical protein 0.0071 0.0048 0.2687
Loa Loa (eye worm) hypothetical protein 0.0172 0.0131 0.7264
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0456 0.0363 0.0316
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.0048 0.2296
Echinococcus granulosus Protein patched homolog 1 0.0043 0.0025 0.0388
Loa Loa (eye worm) hypothetical protein 0.0015 0.0002 0.0131
Loa Loa (eye worm) hypothetical protein 0.0015 0.0002 0.0105
Echinococcus granulosus sterol regulatory element binding protein 0.0043 0.0025 0.0388
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0071 0.0048 0.0751
Echinococcus granulosus GPCR family 2 0.0019 0.0006 0.0087
Trichomonas vaginalis penicillin-binding protein, putative 0.0071 0.0048 0.2296
Loa Loa (eye worm) hypothetical protein 0.0015 0.0002 0.0105
Onchocerca volvulus Huntingtin homolog 0.0123 0.0091 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0064 0.0996
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0006 0.0085
Brugia malayi MH2 domain containing protein 0.012 0.0088 0.4886
Toxoplasma gondii ABC1 family protein 0.0071 0.0048 0.5
Plasmodium vivax hypothetical protein, conserved 0.0071 0.0048 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0071 0.0048 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.0088 0.4886
Brugia malayi intermediate filament protein 0.0031 0.0016 0.0865
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0172 0.0131 0.7264
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0039 0.2179
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.002 0.0299
Trichomonas vaginalis esterase, putative 0.0071 0.0048 0.2296
Loa Loa (eye worm) hypothetical protein 0.0052 0.0033 0.1823
Loa Loa (eye worm) glutamate receptor 0.0041 0.0023 0.1293
Schistosoma mansoni intermediate filament proteins 0.0031 0.0016 0.0242
Echinococcus granulosus intermediate filament protein 0.0031 0.0016 0.0242
Loa Loa (eye worm) hypothetical protein 0.0031 0.0015 0.084
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0006 0.0087
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0071 0.0048 0.0751
Schistosoma mansoni hypothetical protein 0.0041 0.0024 0.0367
Schistosoma mansoni hypothetical protein 0.0019 0.0006 0.0087
Echinococcus granulosus geminin 0.0205 0.0158 0.2442
Loa Loa (eye worm) hypothetical protein 0.0071 0.0048 0.2687
Loa Loa (eye worm) hypothetical protein 0.0071 0.0048 0.2687
Trichomonas vaginalis conserved hypothetical protein 0.0167 0.0127 1
Schistosoma mansoni hypothetical protein 0.0036 0.002 0.0307
Echinococcus multilocularis musashi 0.0031 0.0016 0.0236
Schistosoma mansoni hypothetical protein 0.0205 0.0158 0.2442
Loa Loa (eye worm) glutamate receptor 0.0016 0.0003 0.0173
Echinococcus multilocularis protein dispatched 1 0.0049 0.003 0.0453
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.0048 0.2296
Loa Loa (eye worm) hypothetical protein 0.0031 0.0016 0.0865
Loa Loa (eye worm) hypothetical protein 0.0043 0.0025 0.1387
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0016 0.0865
Loa Loa (eye worm) hypothetical protein 0.005 0.0031 0.172
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0064 0.0971
Echinococcus multilocularis microtubule associated protein 2 0.08 0.0645 0.9749
Echinococcus granulosus metabotropic glutamate receptor 5 0.005 0.0031 0.0481
Onchocerca volvulus 0.0031 0.0016 0.1721
Loa Loa (eye worm) hypothetical protein 0.0123 0.0091 0.5029
Mycobacterium ulcerans AcrR family transcriptional regulator 1.2226 1 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.005 0.0031 0.0469
Trichomonas vaginalis penicillin-binding protein, putative 0.0071 0.0048 0.2296
Echinococcus multilocularis lamin dm0 0.0031 0.0016 0.0236
Trypanosoma cruzi hypothetical protein, conserved 0.0071 0.0048 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.0024 0.0368
Echinococcus granulosus beta LACTamase domain containing family member 0.0071 0.0048 0.0751
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0064 0.0971
Leishmania major hypothetical protein, conserved 0.0071 0.0048 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0039 0.2179
Brugia malayi beta-lactamase family protein 0.0071 0.0048 0.2687
Schistosoma mansoni lamin 0.0031 0.0016 0.0242
Echinococcus multilocularis geminin 0.0205 0.0158 0.2381
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0071 0.0048 0.2687
Echinococcus multilocularis expressed conserved protein 0.0094 0.0067 0.1007
Onchocerca volvulus 0.0071 0.0048 0.5343
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0101 0.0073 0.1129
Loa Loa (eye worm) hypothetical protein 0.0041 0.0024 0.1314
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0024 0.1314
Onchocerca volvulus 0.0031 0.0016 0.1721
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0064 0.0996
Loa Loa (eye worm) hypothetical protein 0.0071 0.0048 0.2687
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0006 0.0085
Brugia malayi follicle stimulating hormone receptor 0.0232 0.018 1
Loa Loa (eye worm) hypothetical protein 0.01 0.0072 0.3968
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.0048 0.2296
Schistosoma mansoni hypothetical protein 0.0041 0.0024 0.0368
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0071 0.0048 0.2687
Schistosoma mansoni lamin 0.0031 0.0016 0.0242
Schistosoma mansoni metabotropic glutamate receptor 0.0034 0.0018 0.0278
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0043 0.0025 0.1387
Echinococcus multilocularis protein patched 0.0043 0.0025 0.0378
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.0002 0.0037
Schistosoma mansoni hypothetical protein 0.0205 0.0158 0.2442
Loa Loa (eye worm) beta-lactamase 0.0071 0.0048 0.2687
Schistosoma mansoni hypothetical protein 0.0019 0.0006 0.0087
Mycobacterium ulcerans TetR family transcriptional regulator 1.2226 1 1
Brugia malayi Niemann-Pick C1 protein precursor 0.01 0.0072 0.3968
Echinococcus granulosus expressed conserved protein 0.0094 0.0067 0.1033
Echinococcus multilocularis beta LACTamase domain containing family member 0.0071 0.0048 0.0732
Schistosoma mansoni patched 1 0.0043 0.0025 0.0388
Echinococcus multilocularis lamin 0.0031 0.0016 0.0236
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.082 0.0662 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0039 0.2179
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.01 0.0072 1
Schistosoma mansoni hypothetical protein 0.0041 0.0024 0.0368

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 3.5481 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) 5.8048 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) 10.4179 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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
Homo sapiens 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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