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

Hover on a compound node to display the structore

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
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus 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
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
Schistosoma mansoni survival motor neuron protein 0.0054 0.0096 0.0073
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0084 0.0062
Schistosoma mansoni hypothetical protein 0.0189 0.0632 0.0611
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0697 0.2657 1
Mycobacterium tuberculosis Probable dehydrogenase 0.012 0.0358 0.0425
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0134 0.0412 1
Plasmodium falciparum thioredoxin reductase 0.0053 0.0089 0.0118
Plasmodium vivax glutathione reductase, putative 0.0053 0.0089 0.0118
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.088 0.3313
Brugia malayi Thioredoxin reductase 0.0053 0.0089 0.0335
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.004 0.0039 0.4369
Treponema pallidum exodeoxyribonuclease (exoA) 0.004 0.0039 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.012 0.0358 0.0425
Leishmania major trypanothione reductase 0.0053 0.0089 1
Plasmodium vivax thioredoxin reductase, putative 0.0053 0.0089 0.0118
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1928 0.7561 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1928 0.7561 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0091 0.0341
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0084 0.0317
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.004 0.0039 0.4369
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.004 0.0039 0.0146
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0084 0.0062
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0462 0.1719 0.17
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.004 0.0039 0.0083
Loa Loa (eye worm) hypothetical protein 0.0053 0.0091 0.0341
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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.004 0.0039 0.4369
Brugia malayi Pre-SET motif family protein 0.0251 0.088 0.3313
Brugia malayi hypothetical protein 0.0267 0.0942 0.3544
Brugia malayi exodeoxyribonuclease III family protein 0.004 0.0039 0.0146
Entamoeba histolytica fatty acid elongase, putative 0.025 0.0876 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0022 0.0084
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0091 0.0341
Plasmodium falciparum glutathione reductase 0.0053 0.0089 0.0118
Onchocerca volvulus 0.0286 0.1019 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0022 0.2513
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0084 0.0235
Loa Loa (eye worm) hypothetical protein 0.0036 0.0024 0.0089
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1928 0.7561 1
Mycobacterium tuberculosis Probable reductase 0.012 0.0358 0.0425
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0084 0.0255
Echinococcus granulosus thioredoxin glutathione reductase 0.0053 0.0089 0.0272
Trypanosoma cruzi trypanothione reductase, putative 0.0053 0.0089 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0697 0.2657 1
Echinococcus granulosus survival motor neuron protein 1 0.0267 0.0942 0.3503
Entamoeba histolytica fatty acid elongase, putative 0.025 0.0876 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1928 0.7561 1
Entamoeba histolytica fatty acid elongase, putative 0.025 0.0876 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0084 0.0255
Schistosoma mansoni hypothetical protein 0.0054 0.0096 0.0073
Loa Loa (eye worm) glutathione reductase 0.0053 0.0089 0.0335
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0022 0.002
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0697 0.2657 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.012 0.0358 0.0425
Echinococcus multilocularis thioredoxin glutathione reductase 0.0053 0.0089 0.0253
Trichomonas vaginalis set domain proteins, putative 0.0286 0.1019 1
Entamoeba histolytica fatty acid elongase, putative 0.025 0.0876 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1928 0.7561 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0022 0.0084
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0054 0.0096 0.036
Trypanosoma brucei trypanothione reductase 0.0053 0.0089 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.004 0.0039 0.0063
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0084 0.0317
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0084 0.0235
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0024 0.0089
Schistosoma mansoni hypothetical protein 0.0189 0.0632 0.0611
Toxoplasma gondii exonuclease III APE 0.004 0.0039 0.4369
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0697 0.2657 1
Schistosoma mansoni ap endonuclease 0.004 0.0039 0.0017
Brugia malayi glutathione reductase 0.0053 0.0089 0.0335
Echinococcus multilocularis geminin 0.0189 0.0632 0.2315
Loa Loa (eye worm) hypothetical protein 0.0267 0.0942 0.3544
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0039 0.0051
Toxoplasma gondii thioredoxin reductase 0.0053 0.0089 1
Loa Loa (eye worm) thioredoxin reductase 0.0053 0.0089 0.0335
Onchocerca volvulus 0.0054 0.0096 0.0735
Echinococcus multilocularis survival motor neuron protein 1 0.0267 0.0942 0.349
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.012 0.0358 0.0425
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1928 0.7561 1
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
Mycobacterium tuberculosis Probable oxidoreductase 0.0134 0.0412 0.0496
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1928 0.7561 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0053 0.0089 0.0067
Mycobacterium tuberculosis Putative ferredoxin reductase 0.012 0.0358 0.0425
Chlamydia trachomatis oxoacyl-ACP synthase III 0.1928 0.7561 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0697 0.2657 0.2641
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.004 0.0039 0.4369
Echinococcus granulosus geminin 0.0189 0.0632 0.233
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0091 0.0341
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0134 0.0412 0.0496
Schistosoma mansoni hypothetical protein 0.0036 0.0024 0.0001
Schistosoma mansoni ap endonuclease 0.004 0.0039 0.0017
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0039 0.0051
Plasmodium vivax SET domain protein, putative 0.0036 0.0022 0.003

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.