Detailed information for compound 1329962

Basic information

Technical information
  • TDR Targets ID: 1329962
  • Name: N-(3-acetylphenyl)-1-[(3,5-dimethyl-1H-pyrazo l-4-yl)sulfonyl]piperidine-4-carboxamide hydr ochloride
  • MW: 440.944 | Formula: C19H25ClN4O4S
  • H donors: 2 H acceptors: 5 LogP: 1.98 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)S(=O)(=O)c1c(C)n[nH]c1C)Nc1cccc(c1)C(=O)C.Cl
  • InChi: 1S/C19H24N4O4S.ClH/c1-12-18(13(2)22-21-12)28(26,27)23-9-7-15(8-10-23)19(25)20-17-6-4-5-16(11-17)14(3)24;/h4-6,11,15H,7-10H2,1-3H3,(H,20,25)(H,21,22);1H
  • InChiKey: QXIXDDOGCUMZEW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-acetylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-piperidinecarboxamide hydrochloride
  • N-(3-acetylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]isonipecotamide hydrochloride
  • 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(3-ethanoylphenyl)piperidine-4-carboxamide hydrochloride
  • N-(3-acetylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
  • SMR000034004
  • MLS000048020

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0168 0.3311 1
Schistosoma mansoni hypothetical protein 0.0147 0.2846 0.4024
Brugia malayi MH2 domain containing protein 0.0032 0.0316 0.0316
Echinococcus granulosus peptidase Clp S14 family 0.011 0.2035 0.574
Loa Loa (eye worm) latrophilin receptor protein 2 0.0147 0.2846 0.2846
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.1131 0.2722
Schistosoma mansoni tar DNA-binding protein 0.0132 0.251 0.3488
Brugia malayi MH2 domain containing protein 0.0032 0.0316 0.0316
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0132 0.251 0.251
Schistosoma mansoni tar DNA-binding protein 0.0132 0.251 0.3488
Trypanosoma cruzi PAB1-binding protein , putative 0.0108 0.1976 1
Loa Loa (eye worm) Smad1 0.0032 0.0316 0.0316
Echinococcus multilocularis tar DNA binding protein 0.0132 0.251 0.7324
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.0961 0.1026
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0168 0.3311 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0168 0.3311 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.0961 0.0961
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.0961 0.2153
Loa Loa (eye worm) hypothetical protein 0.0108 0.1976 0.1976
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0168 0.3311 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0961 0.5
Brugia malayi Latrophilin receptor protein 2 0.0147 0.2846 0.2846
Loa Loa (eye worm) TAR-binding protein 0.0132 0.251 0.251
Brugia malayi Calcitonin receptor-like protein seb-1 0.0465 0.9842 0.9842
Plasmodium vivax ataxin-2 like protein, putative 0.0108 0.1976 0.4499
Plasmodium falciparum ataxin-2 like protein, putative 0.0108 0.1976 0.4499
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0168 0.3311 1
Echinococcus granulosus tar DNA binding protein 0.0132 0.251 0.7324
Brugia malayi N-terminal motif family protein 0.0206 0.4139 0.4139
Brugia malayi RNA recognition motif domain containing protein 0.0132 0.251 0.251
Brugia malayi TAR-binding protein 0.0132 0.251 0.251
Plasmodium falciparum ataxin-2 like protein, putative 0.0108 0.1976 0.4499
Leishmania major hypothetical protein, conserved 0.0108 0.1976 1
Schistosoma mansoni tar DNA-binding protein 0.0132 0.251 0.3488
Loa Loa (eye worm) MH1 domain-containing protein 0.0032 0.0316 0.0316
Loa Loa (eye worm) hypothetical protein 0.0147 0.2846 0.2846
Brugia malayi hypothetical protein 0.0108 0.1976 0.1976
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0206 0.4139 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0048 0.067 0.1182
Echinococcus multilocularis GPCR, family 2 0.0147 0.2846 0.8448
Schistosoma mansoni hypothetical protein 0.0147 0.2846 0.4024
Brugia malayi hypothetical protein 0.007 0.1137 0.1137
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0168 0.3311 0.5
Brugia malayi MAP kinase sur-1 0.0062 0.0961 0.0961
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0147 0.2846 0.8448
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.1131 0.1296
Toxoplasma gondii LsmAD domain-containing protein 0.0108 0.1976 0.4499
Loa Loa (eye worm) hypothetical protein 0.0318 0.6604 0.6604
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0465 0.9842 0.9842
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0168 0.3311 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.1131 0.1677
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.011 0.2035 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.1131 0.2722
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.1131 0.1131
Trypanosoma cruzi PAB1-binding protein , putative 0.0108 0.1976 1
Brugia malayi MH1 domain containing protein 0.0032 0.0316 0.0316
Loa Loa (eye worm) MH2 domain-containing protein 0.0032 0.0316 0.0316
Brugia malayi Probable ClpP-like protease 0.0168 0.3311 0.3311
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0168 0.3311 1
Schistosoma mansoni hypothetical protein 0.0318 0.6604 1
Schistosoma mansoni hypothetical protein 0.0147 0.2846 0.4024
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.0961 0.2153
Brugia malayi RNA binding protein 0.0132 0.251 0.251
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0168 0.3311 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0961 0.5
Loa Loa (eye worm) hypothetical protein 0.0158 0.3083 0.3083
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0168 0.3311 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.0961 0.0318
Trypanosoma brucei PAB1-binding protein , putative 0.0108 0.1976 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.011 0.2035 0.4744
Loa Loa (eye worm) MH2 domain-containing protein 0.0473 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0168 0.3311 1
Brugia malayi hypothetical protein 0.0158 0.3083 0.3083
Loa Loa (eye worm) hypothetical protein 0.0168 0.3311 0.3311
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0147 0.2846 0.8448
Loa Loa (eye worm) hypothetical protein 0.0206 0.4139 0.4139
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0147 0.2846 0.8448
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.0961 0.2153
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.1029 0.1029
Schistosoma mansoni tar DNA-binding protein 0.0132 0.251 0.3488
Loa Loa (eye worm) RNA binding protein 0.0132 0.251 0.251
Brugia malayi MH1 domain containing protein 0.0032 0.0316 0.0316
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0168 0.3311 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0168 0.3311 0.4763
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0048 0.067 0.1182
Echinococcus multilocularis peptidase Clp (S14 family) 0.011 0.2035 0.574
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0147 0.2846 0.2846
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0147 0.2846 0.8448
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.0961 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.011 0.2035 1
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.0961 0.2153
Brugia malayi latrophilin 2 splice variant baaae 0.0318 0.6604 0.6604
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0168 0.3311 1
Schistosoma mansoni hypothetical protein 0.0147 0.2846 0.4024
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0961 0.5
Echinococcus granulosus GPCR family 2 0.0147 0.2846 0.8448
Schistosoma mansoni hypothetical protein 0.0048 0.067 0.0563
Schistosoma mansoni tar DNA-binding protein 0.0132 0.251 0.3488
Loa Loa (eye worm) hypothetical protein 0.0465 0.9842 0.9842
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0961 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0473 1 1
Brugia malayi Smad1 0.0032 0.0316 0.0316
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0465 0.9842 0.9842

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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