Detailed information for compound 1435103

Basic information

Technical information
  • TDR Targets ID: 1435103
  • Name: N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyr azol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylet hanamine
  • MW: 417.479 | Formula: C24H24FN5O
  • H donors: 0 H acceptors: 3 LogP: 3.67 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CN(C(c1ccncn1)C)C
  • InChi: 1S/C24H24FN5O/c1-17(23-11-12-26-16-27-23)29(2)14-19-15-30(21-7-9-22(31-3)10-8-21)28-24(19)18-5-4-6-20(25)13-18/h4-13,15-17H,14H2,1-3H3
  • InChiKey: FWCRHJYCKFZIAA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-yl-ethanamine
  • N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-4-pyrazolyl]methyl]-N-methyl-1-(4-pyrimidinyl)ethanamine
  • [3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-methyl-(1-pyrimidin-4-ylethyl)amine
  • MLS000734552
  • N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine
  • SMR000315791

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
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 Trypsin family protein 0.0056 0.1344 0.1344
Onchocerca volvulus 0.0056 0.1344 0.1344
Onchocerca volvulus 0.0206 0.9726 0.9726
Loa Loa (eye worm) hypothetical protein 0.0211 1 1
Toxoplasma gondii kringle domain-containing protein 0.0211 0.9982 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0516 0.0516
Loa Loa (eye worm) hypothetical protein 0.0056 0.1344 0.1344
Loa Loa (eye worm) TK/ROR protein kinase 0.0211 0.9982 0.9982
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1578 0.1578
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.1344 0.0874
Loa Loa (eye worm) hypothetical protein 0.0056 0.1344 0.1344
Brugia malayi Trypsin family protein 0.0056 0.1344 0.1344
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.1344 0.0874
Leishmania major hypothetical protein, conserved 0.0211 0.9982 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.1344 0.1344
Loa Loa (eye worm) hypothetical protein 0.0056 0.1344 0.1344
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0065 0.1825 0.1383
Onchocerca volvulus 0.0056 0.1344 0.1344
Trypanosoma cruzi hypothetical protein, conserved 0.0211 0.9982 0.5
Brugia malayi Kringle domain containing protein 0.0211 0.9982 0.9982
Schistosoma mansoni hypothetical protein 0.0056 0.1344 0.0874
Brugia malayi Protein kinase domain containing protein 0.0211 0.9982 0.9982
Brugia malayi Trypsin family protein 0.0056 0.1344 0.1344
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0084 0.2883 0.2501
Loa Loa (eye worm) hypothetical protein 0.0041 0.0516 0.0516
Loa Loa (eye worm) trypsin family protein 0.0056 0.1344 0.1344
Plasmodium falciparum cysteine repeat modular protein 1 0.0211 0.9982 0.5
Echinococcus multilocularis geminin 0.0205 0.963 0.9593
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.1344 0.0874
Brugia malayi Trypsin-like protease protein 5 0.0056 0.1344 0.1344
Loa Loa (eye worm) DOMON domain-containing protein 0.0206 0.9726 0.9726
Echinococcus multilocularis tissue type plasminogen activator 0.0211 0.9982 1
Schistosoma mansoni hypothetical protein 0.0205 0.963 0.9629
Onchocerca volvulus 0.0056 0.1344 0.1344
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0056 0.1344 0.0874
Loa Loa (eye worm) hypothetical protein 0.0056 0.1344 0.1344
Loa Loa (eye worm) hypothetical protein 0.0206 0.9726 0.9726
Onchocerca volvulus 0.0206 0.9726 0.9726
Echinococcus granulosus muscleblind protein 0.018 0.8279 0.8029
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1578 0.1578
Loa Loa (eye worm) hypothetical protein 0.0041 0.0481 0.0481
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0056 0.1344 0.0874
Echinococcus granulosus tissue type plasminogen activator 0.0211 0.9982 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.1344 0.1344
Schistosoma mansoni hypothetical protein 0.0206 0.9726 0.9729
Loa Loa (eye worm) hypothetical protein 0.0211 0.9982 0.9982
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.1344 0.0874
Loa Loa (eye worm) hypothetical protein 0.018 0.8279 0.8279
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.1344 0.0874
Schistosoma mansoni hypothetical protein 0.0056 0.1344 0.0874
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0056 0.1344 0.0874
Onchocerca volvulus 0.0211 1 1
Onchocerca volvulus 0.0206 0.9726 0.9726
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.1344 0.0874
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0211 0.9982 0.5
Brugia malayi Muscleblind-like protein 0.018 0.8279 0.8279
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0056 0.1344 0.0874
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0056 0.1344 0.0874
Mycobacterium ulcerans hypothetical protein 0.0056 0.1344 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.963 0.9629
Echinococcus granulosus geminin 0.0205 0.963 0.9593
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.1344 0.0874
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1578 0.1578
Onchocerca volvulus 0.0056 0.1344 0.1344
Onchocerca volvulus 0.0211 0.9982 0.9982
Loa Loa (eye worm) hypothetical protein 0.0056 0.1344 0.1344
Loa Loa (eye worm) hypothetical protein 0.018 0.8279 0.8279
Brugia malayi hypothetical protein 0.0056 0.1344 0.1344
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0056 0.1344 0.1344
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.1344 0.0874
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.1344 0.0874
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.1344 0.0874
Echinococcus multilocularis muscleblind protein 0.018 0.8279 0.8029
Brugia malayi Trypsin family protein 0.0056 0.1344 0.1344
Onchocerca volvulus 0.0056 0.1344 0.1344
Schistosoma mansoni hypothetical protein 0.0211 0.9982 1
Brugia malayi SEA domain containing protein 0.0206 0.9726 0.9726
Loa Loa (eye worm) hypothetical protein 0.006 0.1578 0.1578
Onchocerca volvulus 0.0206 0.9726 0.9726
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0056 0.1344 0.0874
Echinococcus multilocularis muscleblind protein 1 0.018 0.8279 0.8029
Schistosoma mansoni cercarial elastase (S01 family) 0.0056 0.1344 0.0874
Onchocerca volvulus 0.0056 0.1344 0.1344

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0708 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.4467 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 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) 12.9953 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) = 25.1189 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) 26.8545 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) 29.081 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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