Detailed information for compound 1469763

Basic information

Technical information
  • TDR Targets ID: 1469763
  • Name: 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1- yl]ethyl]-3-(2-chlorophenyl)urea
  • MW: 407.337 | Formula: C20H24Cl2N4O
  • H donors: 2 H acceptors: 1 LogP: 4.18 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1Cl)NCCN1CCN(CC1)c1cc(Cl)ccc1C
  • InChi: 1S/C20H24Cl2N4O/c1-15-6-7-16(21)14-19(15)26-12-10-25(11-13-26)9-8-23-20(27)24-18-5-3-2-4-17(18)22/h2-7,14H,8-13H2,1H3,(H2,23,24,27)
  • InChiKey: OVYYCRBGTBGDRS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]ethyl]-3-(2-chlorophenyl)urea
  • 1-[2-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-3-(2-chlorophenyl)urea
  • C270-0169
  • NCGC00106847-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0209 0.1267 0.1267
Onchocerca volvulus 0.0209 0.1267 1
Onchocerca volvulus 0.0209 0.1267 1
Onchocerca volvulus 0.0209 0.1267 1
Brugia malayi Carboxylesterase family protein 0.1234 1 1
Schistosoma mansoni gliotactin 0.0209 0.1267 0.1267
Loa Loa (eye worm) hypothetical protein 0.0209 0.1267 0.1267
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0209 0.1267 0.1267
Echinococcus granulosus acetylcholinesterase 0.1234 1 1
Onchocerca volvulus 0.0209 0.1267 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0209 0.1267 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0209 0.1267 0.5
Loa Loa (eye worm) hypothetical protein 0.0209 0.1267 0.1267
Loa Loa (eye worm) acetylcholinesterase 1 0.1234 1 1
Loa Loa (eye worm) hypothetical protein 0.1234 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0209 0.1267 0.1267
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1234 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0209 0.1267 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.6586 0.609
Schistosoma mansoni acetylcholinesterase 0.0209 0.1267 0.1267
Echinococcus granulosus tumor protein p63 0.0408 0.2965 0.1945
Loa Loa (eye worm) carboxylesterase 0.0209 0.1267 0.1267
Loa Loa (eye worm) hypothetical protein 0.0209 0.1267 0.1267
Loa Loa (eye worm) hypothetical protein 0.0209 0.1267 0.1267
Echinococcus granulosus carboxylesterase 5A 0.1234 1 1
Loa Loa (eye worm) carboxylesterase 0.1234 1 1
Echinococcus multilocularis carboxylesterase 5A 0.1234 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0209 0.1267 0.1267
Echinococcus granulosus acetylcholinesterase 0.1234 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.6586 0.6586
Echinococcus multilocularis acetylcholinesterase 0.1234 1 1
Loa Loa (eye worm) hypothetical protein 0.0209 0.1267 0.1267
Mycobacterium ulcerans carboxylesterase, LipT 0.0209 0.1267 0.5
Echinococcus multilocularis acetylcholinesterase 0.1234 1 1
Loa Loa (eye worm) carboxylesterase 0.0209 0.1267 0.1267
Loa Loa (eye worm) hypothetical protein 0.0209 0.1267 0.1267
Mycobacterium tuberculosis Carboxylesterase LipT 0.0209 0.1267 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0209 0.1267 0.5
Onchocerca volvulus 0.0209 0.1267 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0209 0.1267 0.1267
Echinococcus multilocularis tumor protein p63 0.0408 0.2965 0.1945
Echinococcus granulosus microtubule associated protein 2 0.0833 0.6586 0.609
Loa Loa (eye worm) hypothetical protein 0.1234 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0209 0.1267 0.1267

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.8048 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) = 8.9125 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 (binding) = 8.9125 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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