Detailed information for compound 1262877

Basic information

Technical information
  • TDR Targets ID: 1262877
  • Name: 3-(3-chloro-4-fluorophenyl)-1-[[1-[(3-methylp henyl)methyl]piperidin-4-yl]methyl]urea
  • MW: 389.894 | Formula: C21H25ClFN3O
  • H donors: 2 H acceptors: 1 LogP: 4.3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(c(c1)Cl)F)NCC1CCN(CC1)Cc1cccc(c1)C
  • InChi: 1S/C21H25ClFN3O/c1-15-3-2-4-17(11-15)14-26-9-7-16(8-10-26)13-24-21(27)25-18-5-6-20(23)19(22)12-18/h2-6,11-12,16H,7-10,13-14H2,1H3,(H2,24,25,27)
  • InChiKey: BKYIVNQKSIGXRM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(3-chloro-4-fluoro-phenyl)-1-[[1-[(3-methylphenyl)methyl]-4-piperidyl]methyl]urea
  • 3-(3-chloro-4-fluorophenyl)-1-[[1-[(3-methylphenyl)methyl]-4-piperidinyl]methyl]urea
  • 3-(3-chloro-4-fluoro-phenyl)-1-[[1-(3-methylbenzyl)-4-piperidyl]methyl]urea
  • 3-(3-chloro-4-fluoro-phenyl)-1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens like-glycosyltransferase Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus Glycosyltransferase protein LARGE1 Get druggable targets OG5_130765 All targets in OG5_130765
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis glycosyltransferase protein LARGE2 Get druggable targets OG5_130765 All targets in OG5_130765
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni glycosyltransferase-related Get druggable targets OG5_130765 All targets in OG5_130765
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus glycosyltransferase protein LARGE2 Get druggable targets OG5_130765 All targets in OG5_130765
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_130765 All targets in OG5_130765
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis glycosyltransferase protein LARGE2 Get druggable targets OG5_130765 All targets in OG5_130765
Echinococcus multilocularis Glycosyltransferase protein LARGE1 Get druggable targets OG5_130765 All targets in OG5_130765
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) glycosyl transferase family 8 protein Get druggable targets OG5_130765 All targets in OG5_130765
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis glycosyltransferase protein LARGE2 Get druggable targets OG5_130765 All targets in OG5_130765
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis Glycosyl transferase, family 8 Get druggable targets OG5_130765 All targets in OG5_130765
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K09668 glycosyltransferase-like protein LARGE, putative Get druggable targets OG5_130765 All targets in OG5_130765
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus Glycosyl transferase family 8 Get druggable targets OG5_130765 All targets in OG5_130765
Brugia malayi Glycosyl transferase family 8 protein Get druggable targets OG5_130765 All targets in OG5_130765
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0019 0.0053 0.0053
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0053 0.0053
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0053 0.0053
Brugia malayi AT16019p 0.0022 0.0315 0.0315
Trichomonas vaginalis ap endonuclease, putative 0.0018 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.21 0.3916
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0056 0.0056
Entamoeba histolytica hypothetical protein 0.0035 0.1315 1
Echinococcus multilocularis glycosyltransferase protein LARGE2 0.0084 0.5148 0.5148
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Echinococcus multilocularis glycosyltransferase protein LARGE2 0.0084 0.5148 0.5148
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.21 0.21
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.0056 1
Schistosoma mansoni hypothetical protein 0.0019 0.0053 0.01
Schistosoma mansoni hypothetical protein 0.0041 0.1787 0.3331
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.0056 1
Schistosoma mansoni hypothetical protein 0.0035 0.1315 0.2452
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.0056 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0053 0.0053
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0056 1
Echinococcus granulosus glycosyltransferase protein LARGE2 0.0084 0.5148 0.5148
Trichomonas vaginalis ap endonuclease, putative 0.0018 0 0.5
Schistosoma mansoni glycosyltransferase-related 0.0087 0.5364 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3281 0.3281
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.1315 0.1315
Schistosoma mansoni hypothetical protein 0.0019 0.0053 0.01
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.21 0.3916
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.21 0.21
Brugia malayi hypothetical protein 0.0035 0.1315 0.1315
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.0056 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0056 0.0056
Entamoeba histolytica hypothetical protein 0.0035 0.1315 1
Echinococcus granulosus muscleblind protein 0.0146 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0056 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0056 0.0056
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3281 0.3281
Echinococcus multilocularis glycosyltransferase protein LARGE2 0.0084 0.5148 0.5148
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.0056 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0056 0.0056
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.21 0.21
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0056 1
Loa Loa (eye worm) hypothetical protein 0.006 0.3281 0.3281
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0 0.5
Brugia malayi Glycosyl transferase family 8 protein 0.0087 0.5364 0.5364
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.21 0.21
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0053 0.0053
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.1315 0.1315
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0056 0.0056
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3281 0.3281
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0056 0.0056
Schistosoma mansoni hypothetical protein 0.0019 0.0053 0.01
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0053 0.0053
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1787 0.1787
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.0053 0.0053
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.21 0.21
Loa Loa (eye worm) glycosyl transferase family 8 protein 0.0087 0.5364 0.5364
Echinococcus granulosus Glycosyltransferase protein LARGE1 0.0064 0.3609 0.3609
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0053 0.0053
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.21 0.3916
Echinococcus multilocularis conserved hypothetical protein 0.0064 0.3609 0.3609
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0056 0.0056
Echinococcus multilocularis Glycosyl transferase, family 8 0.0087 0.5364 0.5364
Echinococcus multilocularis Glycosyltransferase protein LARGE1 0.0064 0.3609 0.3609
Echinococcus granulosus GPCR family 2 0.0019 0.0053 0.0053
Loa Loa (eye worm) hypothetical protein 0.0146 1 1
Brugia malayi isocitrate dehydrogenase 0.0019 0.0056 0.0056
Echinococcus granulosus Glycosyl transferase family 8 0.0087 0.5364 0.5364
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0056 0.0056
Echinococcus multilocularis muscleblind protein 1 0.0146 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0056 0.0104
Loa Loa (eye worm) hypothetical protein 0.0022 0.0315 0.0315
Echinococcus multilocularis muscleblind protein 0.0146 1 1
Entamoeba histolytica hypothetical protein 0.0035 0.1315 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.21 0.21
Loa Loa (eye worm) hypothetical protein 0.0041 0.1787 0.1787
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0056 1
Schistosoma mansoni hypothetical protein 0.0019 0.0053 0.01
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0056 1
Entamoeba histolytica hypothetical protein 0.0035 0.1315 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0053 0.0053
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.1315 0.2452
Loa Loa (eye worm) hypothetical protein 0.0146 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 8.57 uM PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) 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) 29.0929 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) 29.0929 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) 35.4813 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) 35.4813 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) 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
Homo sapiens ChEMBL23
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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