Detailed information for compound 1311088

Basic information

Technical information
  • TDR Targets ID: 1311088
  • Name: 3-(4-bromo-2-chlorophenyl)-1-(pyridin-2-ylmet hyl)thiourea
  • MW: 356.669 | Formula: C13H11BrClN3S
  • H donors: 2 H acceptors: 1 LogP: 3.31 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(Nc1ccc(cc1Cl)Br)NCc1ccccn1
  • InChi: 1S/C13H11BrClN3S/c14-9-4-5-12(11(15)7-9)18-13(19)17-8-10-3-1-2-6-16-10/h1-7H,8H2,(H2,17,18,19)
  • InChiKey: GQOJNANEHBJQSV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(4-bromo-2-chloro-phenyl)-1-(2-pyridylmethyl)thiourea
  • 3-(4-bromo-2-chlorophenyl)-1-(2-pyridylmethyl)thiourea
  • 3-(4-bromo-2-chloro-phenyl)-1-(pyridin-2-ylmethyl)thiourea
  • SMR000294252
  • IVK/1094595
  • MLS000666431
  • ZINC02854996
  • N-(4-bromo-2-chlorophenyl)-N'-(2-pyridinylmethyl)thiourea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens solute carrier family 5 (sodium/choline cotransporter), member 7 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric 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
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131601 All targets in OG5_131601
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus high affinity choline transporter 1 Get druggable targets OG5_131601 All targets in OG5_131601
Echinococcus multilocularis high affinity choline transporter 1 Get druggable targets OG5_131601 All targets in OG5_131601
Schistosoma japonicum IPR001734,Na+/solute symporter,domain-containing Get druggable targets OG5_131601 All targets in OG5_131601
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi GH02984p Get druggable targets OG5_131601 All targets in OG5_131601
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni high-affinity choline transporter Get druggable targets OG5_131601 All targets in OG5_131601
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum High affinity choline transporter 1, putative Get druggable targets OG5_131601 All targets in OG5_131601
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
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 geminin 0.0205 0.4283 0.4283
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.6434 0.6434
Mycobacterium leprae Conserved hypothetical protein 0.0378 0.8898 1
Leishmania major hypothetical protein, conserved 0.0043 0 0.5
Echinococcus granulosus geminin 0.0205 0.4283 0.4283
Brugia malayi TAR-binding protein 0.0076 0.0877 0.0877
Mycobacterium tuberculosis Conserved hypothetical protein 0.0378 0.8898 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0877 0.0877
Echinococcus granulosus Transglutaminase 0.0378 0.8898 0.8898
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0877 0.0877
Mycobacterium tuberculosis Long conserved protein 0.0378 0.8898 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.3694 0.3694
Brugia malayi Sodium:solute symporter family protein 0.0046 0.0075 0.0075
Schistosoma mansoni survival motor neuron protein 0.0058 0.0392 0.0392
Schistosoma mansoni high-affinity choline transporter 0.042 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0378 0.8898 1
Onchocerca volvulus 0.0182 0.3694 0.4152
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0046 0.0075 1
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0046 0.0075 0.0075
Echinococcus granulosus tar DNA binding protein 0.0076 0.0877 0.0877
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0392 0.0392
Brugia malayi hypothetical protein 0.0182 0.3694 0.3694
Mycobacterium tuberculosis Conserved hypothetical protein 0.0378 0.8898 1
Echinococcus granulosus solute carrier family 5 0.0046 0.0075 0.0075
Giardia lamblia Hypothetical protein 0.0378 0.8898 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.6227 0.6998
Schistosoma mansoni hypothetical protein 0.0058 0.0392 0.0392
Brugia malayi hypothetical protein 0.0286 0.6434 0.6434
Echinococcus granulosus sodium:glucose cotransporter 0.0046 0.0075 0.0075
Onchocerca volvulus 0.0058 0.0392 0.0441
Mycobacterium ulcerans putative transglutaminase-like protein 0.0378 0.8898 1
Mycobacterium ulcerans hypothetical protein 0.0378 0.8898 1
Mycobacterium ulcerans transglutaminase family protein 0.0378 0.8898 1
Schistosoma mansoni hypothetical protein 0.0205 0.4283 0.4283
Mycobacterium ulcerans hypothetical protein 0.0378 0.8898 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0046 0.0075 0.0075
Mycobacterium tuberculosis Conserved protein 0.0378 0.8898 1
Schistosoma mansoni hypothetical protein 0.0378 0.8898 0.8898
Onchocerca volvulus 0.0378 0.8898 1
Trichomonas vaginalis peptide N-glycanase, putative 0.0378 0.8898 1
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0046 0.0075 0.0075
Schistosoma mansoni hypothetical protein 0.0205 0.4283 0.4283
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0877 0.0877
Loa Loa (eye worm) RNA binding protein 0.0076 0.0877 0.0877
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0877 0.0877
Brugia malayi RNA binding protein 0.0076 0.0877 0.0877
Brugia malayi Thioredoxin family protein 0.0378 0.8898 0.8898
Loa Loa (eye worm) hypothetical protein 0.0046 0.0075 0.0075
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0877 0.0877
Giardia lamblia Transglutaminase/protease, putative 0.0378 0.8898 0.5
Schistosoma mansoni inositol transporter 0.0046 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.042 1 1
Echinococcus granulosus high affinity choline transporter 1 0.042 1 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.6434 0.6434
Onchocerca volvulus 0.0046 0.0075 0.0084
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0046 0.0075 0.0075
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0877 0.0877
Echinococcus multilocularis Transglutaminase 0.0378 0.8898 0.8898
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.6434 0.6434
Echinococcus granulosus sodium:glucose cotransporter 2 0.0046 0.0075 0.0075
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0877 0.0877
Mycobacterium tuberculosis Hypothetical protein 0.0378 0.8898 1
Schistosoma mansoni sodium/solute symporter 0.0046 0.0075 0.0075
Echinococcus multilocularis high affinity choline transporter 1 0.042 1 1
Schistosoma mansoni inositol transporter 0.0046 0.0075 0.0075
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Echinococcus multilocularis solute carrier family 5 0.0046 0.0075 0.0075
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Echinococcus granulosus sodium:myo inositol cotransporter 0.0046 0.0075 0.0075
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0877 0.0877
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0877 0.0877

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 1.584893192 uM PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 3.835166213 uM PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222] ChEMBL. No reference
IC50 (functional) > 66 uM PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 66 uM PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.631 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) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 18.3564 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) = 19.9526 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.0999 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 25.9185 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 35.4813 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) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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