Detailed information for compound 1273322

Basic information

Technical information
  • TDR Targets ID: 1273322
  • Name: 1-tert-butyl-3-(3-chloro-4-fluorophenyl)urea
  • MW: 244.693 | Formula: C11H14ClFN2O
  • H donors: 2 H acceptors: 1 LogP: 2.64 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(C)(C)C)Nc1ccc(c(c1)Cl)F
  • InChi: 1S/C11H14ClFN2O/c1-11(2,3)15-10(16)14-7-4-5-9(13)8(12)6-7/h4-6H,1-3H3,(H2,14,15,16)
  • InChiKey: CPGVKORPTIVFDD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-tert-butyl-3-(3-chloro-4-fluoro-phenyl)urea
  • IVK/0014206
  • N-(tert-butyl)-N'-(3-chloro-4-fluorophenyl)urea
  • SMR000297577
  • MLS000679410

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 expressed conserved protein 0.0093 0.0069 0.0756
Brugia malayi Niemann-Pick C1 protein precursor 0.0099 0.0075 0.616
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0013 0.1055
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0025 0.1416
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0025 0.0155
Entamoeba histolytica histone deacetylase, putative 0.0142 0.0116 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.005 0.0028 0.0929
Plasmodium falciparum histone deacetylase 1 0.0142 0.0116 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.0121 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0016 0.0253
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0025 0.0707
Schistosoma mansoni hypothetical protein 0.0041 0.002 0.1144
Echinococcus multilocularis metabotropic glutamate receptor 5 0.005 0.0028 0.0204
Brugia malayi Metabotropic glutamate receptor precursor. 0.004 0.002 0.1611
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0021 0.0591
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0027 0.1339
Trypanosoma brucei histone deacetylase 2 0.0053 0.0032 0.1613
Echinococcus granulosus histone deacetylase 7 0.0053 0.0032 0.1135
Trypanosoma cruzi histone deacetylase, putative 0.0053 0.0032 0.1613
Trypanosoma brucei histone deacetylase 3 0.0053 0.0032 0.1613
Echinococcus granulosus histone deacetylase 0.0053 0.0032 0.1135
Onchocerca volvulus Huntingtin homolog 0.0148 0.0121 1
Trichomonas vaginalis histone deacetylase, putative 0.0142 0.0116 1
Echinococcus granulosus Niemann Pick C1 protein 0.0099 0.0075 0.3799
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0021 0.011
Schistosoma mansoni niemann-pick C1 (NPC1) 0.01 0.0076 0.4355
Mycobacterium ulcerans TetR family transcriptional regulator 1.0583 1 1
Plasmodium vivax histone deacetylase, putative 0.0053 0.0032 0.1613
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0021 0.0502
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0142 0.0116 1
Brugia malayi Histone deacetylase family protein 0.0053 0.0032 0.2613
Toxoplasma gondii histone deacetylase HDAC2 0.0142 0.0116 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0028 0.1434
Echinococcus granulosus histone deacetylase 8 0.0053 0.0032 0.1135
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0025 0.1416
Echinococcus multilocularis histone deacetylase 6 0.0053 0.0032 0.0249
Loa Loa (eye worm) hypothetical protein 0.0042 0.0021 0.0798
Onchocerca volvulus Histone deacetylase 10 homolog 0.0053 0.0032 0.1527
Schistosoma mansoni hypothetical protein 0.0205 0.0175 1
Plasmodium vivax histone deacetylase, putative 0.0053 0.0032 0.1613
Brugia malayi Histone deacetylase 1 0.0142 0.0116 0.9536
Plasmodium vivax histone deacetylase 2, putative 0.0053 0.0032 0.1613
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0016 0.0889
Loa Loa (eye worm) hypothetical protein 0.0148 0.0121 1
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0021 0.0502
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0099 0.0075 0.5912
Echinococcus multilocularis protein patched 0.0042 0.0021 0.011
Leishmania major histone deacetylase, putative 0.0053 0.0032 0.1613
Loa Loa (eye worm) hypothetical protein 0.0036 0.0016 0.0253
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0025 0.0155
Leishmania major histone deacetylase, putative 0.0053 0.0032 0.1613
Trichomonas vaginalis histone deacetylase, putative 0.0142 0.0116 1
Brugia malayi hypothetical protein 0.0148 0.0121 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0016 0.0134
Echinococcus granulosus expressed conserved protein 0.0093 0.0069 0.3449
Trypanosoma cruzi histone deacetylase 1, putative 0.0142 0.0116 1
Brugia malayi Histone deacetylase family protein 0.0053 0.0032 0.2613
Trypanosoma brucei histone deacetylase, putative 0.0053 0.0032 0.1613
Schistosoma mansoni histone deacetylase 1 2 3 0.0053 0.0032 0.1812
Schistosoma mansoni histone deacetylase hda2 0.0053 0.0032 0.1812
Loa Loa (eye worm) histone deacetylase 0.0053 0.0032 0.1742
Schistosoma mansoni patched 1 0.0042 0.0021 0.1227
Schistosoma mansoni hypothetical protein 0.0033 0.0013 0.0732
Trypanosoma cruzi histone deacetylase, putative 0.0053 0.0032 0.1613
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0016 0.0889
Loa Loa (eye worm) hypothetical protein 0.0142 0.0116 0.9481
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0142 0.0116 1
Echinococcus multilocularis histone deacetylase 7 0.0053 0.0032 0.0249
Echinococcus multilocularis histone deacetylase 6 0.0053 0.0032 0.0249
Schistosoma mansoni histone deacetylase 4 5 0.0053 0.0032 0.1812
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0813 0.0751 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0025 0.0707
Echinococcus multilocularis Niemann Pick C1 protein 0.0141 0.0115 0.1377
Trichomonas vaginalis histone deacetylase, putative 0.0142 0.0116 1
Loa Loa (eye worm) beta-lactamase 0.0036 0.0016 0.0253
Loa Loa (eye worm) histone deacetylase 7A 0.0053 0.0032 0.1742
Onchocerca volvulus Huntingtin homolog 0.0148 0.0121 1
Trichomonas vaginalis histone deacetylase, putative 0.0142 0.0116 1
Mycobacterium ulcerans AcrR family transcriptional regulator 1.0583 1 1
Echinococcus granulosus histone deacetylase 6 0.0053 0.0032 0.1135
Schistosoma mansoni hypothetical protein 0.0041 0.002 0.1144
Loa Loa (eye worm) hypothetical protein 0.0052 0.0031 0.1629
Schistosoma mansoni histone deacetylase 0.0142 0.0116 0.6614
Loa Loa (eye worm) hypothetical protein 0.0053 0.0032 0.1742
Echinococcus multilocularis protein dispatched 1 0.0048 0.0027 0.0187
Schistosoma mansoni histone deacetylase 0.0142 0.0116 0.6614
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0025 0.2042
Loa Loa (eye worm) hypothetical protein 0.0036 0.0016 0.0253
Loa Loa (eye worm) hypothetical protein 0.0049 0.0027 0.1339
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0142 0.0116 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0142 0.0116 1
Schistosoma mansoni hypothetical protein 0.0205 0.0175 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0016 0.003
Toxoplasma gondii histone deacetylase HDAC5 0.0053 0.0032 0.1613
Loa Loa (eye worm) hypothetical protein 0.0036 0.0016 0.0253
Loa Loa (eye worm) histone deacetylase 1 0.0142 0.0116 0.9481
Brugia malayi histone deacetylase 3 (HD3) 0.0142 0.0116 0.9536
Echinococcus granulosus Niemann Pick C1 protein 0.0141 0.0115 0.6278
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 1.0583 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.002 0.1144
Echinococcus multilocularis histone deacetylase 0.0053 0.0032 0.0249
Echinococcus multilocularis geminin 0.0205 0.0175 0.2193
Brugia malayi CHE-14 protein 0.0042 0.0021 0.1769
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0037 0.0016 0.1316
Schistosoma mansoni hypothetical protein 0.0041 0.002 0.1144
Brugia malayi histone deacetylase 1 (HD1) 0.0142 0.0116 0.9536
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.02 0.0184
Mycobacterium ulcerans transcriptional regulator 1.0583 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0142 0.0116 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0025 0.1104
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0027 0.2252
Trichomonas vaginalis histone deacetylase, putative 0.0142 0.0116 1
Loa Loa (eye worm) glutamate receptor 0.004 0.002 0.0622
Trypanosoma cruzi histone deacetylase, putative 0.0053 0.0032 0.1613
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0016 0.0135
Brugia malayi beta-lactamase 0.0036 0.0016 0.1281
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0025 0.1416
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0016 0.1281
Leishmania major histone deacetylase, putative 0.0142 0.0116 1
Echinococcus multilocularis histone deacetylase 6 0.0053 0.0032 0.0249
Brugia malayi hypothetical protein 0.0036 0.0016 0.1279
Loa Loa (eye worm) histone deacetylase 3 0.0142 0.0116 0.9481
Loa Loa (eye worm) hypothetical protein 0.0036 0.0016 0.0253
Echinococcus granulosus histone deacetylase 6 0.0053 0.0032 0.1135
Echinococcus multilocularis Niemann Pick C1 protein 0.0099 0.0075 0.0833
Echinococcus granulosus geminin 0.0205 0.0175 1
Giardia lamblia Histone deacetylase 0.0142 0.0116 0.5
Loa Loa (eye worm) hypothetical protein 0.0099 0.0075 0.5708
Toxoplasma gondii histone deacetylase HDAC4 0.0053 0.0032 0.1613
Schistosoma mansoni histone deacetylase 4 5 0.0053 0.0032 0.1812
Toxoplasma gondii histone deacetylase HDAC1 0.0053 0.0032 0.1613
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0021 0.0798
Trypanosoma brucei histone deacetylase 1 0.0142 0.0116 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0016 0.0253
Echinococcus granulosus histone deacetylase 3 0.0142 0.0116 0.6334
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0027 0.2252
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0016 0.0253
Leishmania major histone deacetylase, putative 0.0142 0.0116 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0016 0.0887
Schistosoma mansoni histone deacetylase hda2 0.0053 0.0032 0.1812
Trypanosoma brucei histone deacetylase 4 0.0053 0.0032 0.1613
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0046 0.0025 0.1416
Plasmodium vivax histone deacetylase 1, putative 0.0142 0.0116 1
Schistosoma mansoni metabotropic glutamate receptor 0.0034 0.0013 0.0764
Echinococcus granulosus histone deacetylase 6 0.0053 0.0032 0.1135
Toxoplasma gondii histone deacetylase HDAC3 0.0142 0.0116 1
Brugia malayi histone deacetylase 11 0.0053 0.0032 0.2613
Brugia malayi beta-lactamase family protein 0.0036 0.0016 0.1281
Echinococcus multilocularis histone deacetylase 1 0.0142 0.0116 0.1389
Echinococcus multilocularis histone deacetylase 3 0.0142 0.0116 0.1389
Trypanosoma cruzi histone deacetylase, putative 0.0053 0.0032 0.1613
Loa Loa (eye worm) histone deacetylase 11 0.0053 0.0032 0.1742
Echinococcus multilocularis histone deacetylase 8 0.0053 0.0032 0.0249
Brugia malayi beta-lactamase family protein 0.0036 0.0016 0.1281
Echinococcus granulosus histone deacetylase 1 0.0142 0.0116 0.6334
Trypanosoma cruzi histone deacetylase, putative 0.0053 0.0032 0.1613
Schistosoma mansoni hypothetical protein 0.0036 0.0016 0.0887
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0016 0.0029

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0651 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) 2.0787 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) 7.3078 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 21.3313 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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

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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