Detailed information for compound 1290270

Basic information

Technical information
  • TDR Targets ID: 1290270
  • Name: [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidi n-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
  • MW: 415.96 | Formula: C22H30ClN5O
  • H donors: 0 H acceptors: 2 LogP: 3.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cnn(c1)C(C)C
  • InChi: 1S/C22H30ClN5O/c1-17(2)28-15-18(14-24-28)22(29)27-8-4-7-21(16-27)26-11-9-25(10-12-26)20-6-3-5-19(23)13-20/h3,5-6,13-15,17,21H,4,7-12,16H2,1-2H3
  • InChiKey: XKEWTSHOQHOAEM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [3-[4-(3-chlorophenyl)piperazin-1-yl]-1-piperidyl]-(1-isopropylpyrazol-4-yl)methanone
  • [3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl]-(1-isopropyl-4-pyrazolyl)methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 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) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis survival motor neuron protein 1 0.0267 0.0942 0.349
Schistosoma mansoni ap endonuclease 0.004 0.0039 0.0017
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.004 0.0039 0.0083
Treponema pallidum exodeoxyribonuclease (exoA) 0.004 0.0039 0.5
Schistosoma mansoni hypothetical protein 0.0189 0.0632 0.0611
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0091 0.0341
Schistosoma mansoni hypothetical protein 0.0036 0.0024 0.0001
Loa Loa (eye worm) hypothetical protein 0.0036 0.0024 0.0089
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0084 0.0062
Entamoeba histolytica fatty acid elongase, putative 0.025 0.0876 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0022 0.002
Entamoeba histolytica fatty acid elongase, putative 0.025 0.0876 1
Schistosoma mansoni hypothetical protein 0.0189 0.0632 0.0611
Plasmodium vivax thioredoxin reductase, putative 0.0053 0.0089 0.0118
Leishmania major trypanothione reductase 0.0053 0.0089 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0053 0.0089 0.0253
Echinococcus granulosus thioredoxin glutathione reductase 0.0053 0.0089 0.0272
Echinococcus granulosus survival motor neuron protein 1 0.0267 0.0942 0.3503
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0134 0.0412 0.0496
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1928 0.7561 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0084 0.0255
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0084 0.0062
Loa Loa (eye worm) hypothetical protein 0.0053 0.0091 0.0341
Toxoplasma gondii exonuclease III APE 0.004 0.0039 0.4369
Trypanosoma cruzi trypanothione reductase, putative 0.0053 0.0089 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.1019 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0134 0.0412 1
Loa Loa (eye worm) thioredoxin reductase 0.0053 0.0089 0.0335
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1928 0.7561 1
Schistosoma mansoni survival motor neuron protein 0.0054 0.0096 0.0073
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.004 0.0039 0.0063
Echinococcus granulosus geminin 0.0189 0.0632 0.233
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0697 0.2657 1
Loa Loa (eye worm) glutathione reductase 0.0053 0.0089 0.0335
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0022 0.2513
Plasmodium falciparum glutathione reductase 0.0053 0.0089 0.0118
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.004 0.0039 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0134 0.0412 0.0496
Brugia malayi hypothetical protein 0.0267 0.0942 0.3544
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0697 0.2657 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0024 0.0089
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0697 0.2657 0.2641
Plasmodium falciparum thioredoxin reductase 0.0053 0.0089 0.0118
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0053 0.0089 0.0067
Loa Loa (eye worm) hypothetical protein 0.0036 0.0022 0.0084
Entamoeba histolytica fatty acid elongase, putative 0.025 0.0876 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0039 0.0051
Mycobacterium tuberculosis Probable oxidoreductase 0.0134 0.0412 0.0496
Onchocerca volvulus 0.0286 0.1019 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1928 0.7561 1
Brugia malayi Thioredoxin reductase 0.0053 0.0089 0.0335
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1928 0.7561 1
Echinococcus multilocularis geminin 0.0189 0.0632 0.2315
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0091 0.0341
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0697 0.2657 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.004 0.0039 0.4369
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.088 0.3313
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.004 0.0039 0.4369
Schistosoma mansoni ap endonuclease 0.004 0.0039 0.0017
Brugia malayi exodeoxyribonuclease III family protein 0.004 0.0039 0.0146
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0697 0.2657 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.004 0.0039 0.4369
Mycobacterium tuberculosis Probable reductase 0.012 0.0358 0.0425
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0084 0.0317
Brugia malayi Pre-SET motif family protein 0.0251 0.088 0.3313
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.012 0.0358 0.0425
Mycobacterium tuberculosis Probable dehydrogenase 0.012 0.0358 0.0425
Mycobacterium tuberculosis Putative ferredoxin reductase 0.012 0.0358 0.0425
Onchocerca volvulus 0.0054 0.0096 0.0735
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0462 0.1719 0.17
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0084 0.0235
Schistosoma mansoni hypothetical protein 0.0054 0.0096 0.0073
Plasmodium vivax SET domain protein, putative 0.0036 0.0022 0.003
Toxoplasma gondii thioredoxin reductase 0.0053 0.0089 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1928 0.7561 1
Entamoeba histolytica fatty acid elongase, putative 0.025 0.0876 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.004 0.0039 0.0146
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0084 0.0317
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1928 0.7561 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1928 0.7561 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.004 0.0039 0.4369
Trypanosoma brucei trypanothione reductase 0.0053 0.0089 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.012 0.0358 0.0425
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0054 0.0096 0.036
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0084 0.0255
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0039 0.0051
Brugia malayi Pre-SET motif family protein 0.0036 0.0022 0.0084
Brugia malayi glutathione reductase 0.0053 0.0089 0.0335
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0084 0.0235
Chlamydia trachomatis oxoacyl-ACP synthase III 0.1928 0.7561 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0084 0.0062
Loa Loa (eye worm) hypothetical protein 0.0267 0.0942 0.3544
Plasmodium vivax glutathione reductase, putative 0.0053 0.0089 0.0118
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.012 0.0358 0.0425
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0091 0.0341
Entamoeba histolytica fatty acid elongase, putative 0.025 0.0876 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0294 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 0.0891 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 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) 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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