Detailed information for compound 1352066

Basic information

Technical information
  • TDR Targets ID: 1352066
  • Name: N-[3-(3-methylpiperidin-1-yl)propyl]-3-(6-oxo -3-phenylpyridazin-1-yl)propanamide
  • MW: 382.499 | Formula: C22H30N4O2
  • H donors: 1 H acceptors: 2 LogP: 2.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCCN(C1)CCCNC(=O)CCn1nc(ccc1=O)c1ccccc1
  • InChi: 1S/C22H30N4O2/c1-18-7-5-14-25(17-18)15-6-13-23-21(27)12-16-26-22(28)11-10-20(24-26)19-8-3-2-4-9-19/h2-4,8-11,18H,5-7,12-17H2,1H3,(H,23,27)
  • InChiKey: WESUQFRMVHBUEB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-(3-methyl-1-piperidyl)propyl]-3-(6-oxo-3-phenyl-pyridazin-1-yl)propanamide
  • N-[3-(3-methyl-1-piperidinyl)propyl]-3-(6-oxo-3-phenyl-1-pyridazinyl)propanamide
  • 3-(6-keto-3-phenyl-pyridazin-1-yl)-N-[3-(3-methyl-1-piperidyl)propyl]propionamide
  • N-[3-(3-methylpiperidin-1-yl)propyl]-3-(6-oxo-3-phenyl-pyridazin-1-yl)propanamide
  • N-[3-(3-methylpiperidin-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1(6H)-yl)propanamide
  • MLS000046409
  • IDI1_029637
  • SMR000032420
  • ChemDiv3_013487

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.179 0.1811
Brugia malayi Inositol-1 0.0045 0.1885 0.0962
Loa Loa (eye worm) hypothetical protein 0.0085 0.5089 0.5089
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.1423 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.014 0.9344 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.2703 0.2703
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0045 0.1924 1
Echinococcus multilocularis zinc finger protein 0.0027 0.0516 0.0522
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.179 0.1916
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0521 0.0527
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0521 0.0527
Brugia malayi Bromodomain containing protein 0.0094 0.5771 0.529
Echinococcus granulosus zinc finger protein 0.0027 0.0516 0.0552
Brugia malayi Bromodomain containing protein 0.005 0.2291 0.1414
Loa Loa (eye worm) inositol-1 0.0045 0.1885 0.1885
Loa Loa (eye worm) acetyltransferase 0.0146 0.9884 0.9884
Loa Loa (eye worm) hypothetical protein 0.0046 0.2021 0.2021
Onchocerca volvulus Huntingtin homolog 0.0148 1 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 1 0.5
Brugia malayi acetyltransferase, GNAT family protein 0.0146 0.9884 0.9871
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.1885 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.1885 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0045 0.1924 0.2059
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0045 0.1924 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1885 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0339 0.0339
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1885 0.5
Loa Loa (eye worm) bromodomain containing protein 0.0025 0.0334 0.0334
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.1885 0.2018
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0.1518 0.5
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0146 0.9884 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1885 0.5
Schistosoma mansoni inositol monophosphatase 0.0045 0.1885 0.1907
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1885 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0076 0.432 0.4624
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0146 0.9884 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0.1518 0.5
Schistosoma mansoni zinc finger protein 0.0027 0.0516 0.0522
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0045 0.1924 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.1885 1
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.1885 0.1907
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0076 0.432 0.4371
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.1423 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0339 0.0343
Schistosoma mansoni bromodomain containing protein 0.008 0.466 0.4714
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0045 0.1924 1
Schistosoma mansoni inositol monophosphatase 0.0045 0.1885 0.1907
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0045 0.1924 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.2522 0.2522
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0521 0.0557

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.4467 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) = 0.5623 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 22.3872 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) 28.1838 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) 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

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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