Detailed information for compound 1298538

Basic information

Technical information
  • TDR Targets ID: 1298538
  • Name: N-[3-(azepan-1-yl)propyl]-3-[3-(4-chloropheny l)-6-oxopyridazin-1-yl]propanamide
  • MW: 416.944 | Formula: C22H29ClN4O2
  • H donors: 1 H acceptors: 2 LogP: 2.92 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCCCN1CCCCCC1)CCn1nc(ccc1=O)c1ccc(cc1)Cl
  • InChi: 1S/C22H29ClN4O2/c23-19-8-6-18(7-9-19)20-10-11-22(29)27(25-20)17-12-21(28)24-13-5-16-26-14-3-1-2-4-15-26/h6-11H,1-5,12-17H2,(H,24,28)
  • InChiKey: QAZKSHYAVOKSNY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxo-pyridazin-1-yl]propanamide
  • N-[3-(1-azepanyl)propyl]-3-[3-(4-chlorophenyl)-6-oxo-1-pyridazinyl]propanamide
  • N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-keto-pyridazin-1-yl]propionamide
  • MLS000046447
  • N-(3-azepan-1-ylpropyl)-3-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]propanamide
  • SMR000032458

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0073 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0058 0.4911 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0058 0.4911 1
Schistosoma mansoni tar DNA-binding protein 0.0073 1 1
Echinococcus granulosus tar DNA binding protein 0.0073 1 1
Brugia malayi TAR-binding protein 0.0073 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0058 0.4911 0.4911
Schistosoma mansoni tar DNA-binding protein 0.0073 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.4911 1
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.4911 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 1 1
Echinococcus multilocularis tar DNA binding protein 0.0073 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0058 0.4911 0.4911
Echinococcus multilocularis mitogen activated protein kinase 3 0.0058 0.4911 0.4911
Loa Loa (eye worm) TAR-binding protein 0.0073 1 1
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0045 0 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.4911 1
Brugia malayi MAP kinase sur-1 0.0058 0.4911 0.4911
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.4911 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0058 0.4911 0.4911
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0058 0.4911 1
Loa Loa (eye worm) RNA binding protein 0.0073 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0058 0.4911 1
Schistosoma mansoni tar DNA-binding protein 0.0073 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.4911 1
Echinococcus granulosus mitogen activated protein kinase 0.0058 0.4911 0.4911
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.4911 0.4911
Giardia lamblia Kinase, CMGC MAPK 0.0058 0.4911 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0058 0.4911 1
Trypanosoma brucei protein kinase, putative 0.0058 0.4911 1
Brugia malayi RNA recognition motif domain containing protein 0.0073 1 1
Schistosoma mansoni tar DNA-binding protein 0.0073 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.4911 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0058 0.4911 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 18.526 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) 22.3872 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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