Detailed information for compound 426997

Basic information

Technical information
  • TDR Targets ID: 426997
  • Name: 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl ]-6-imidazol-1-ylpyridazine
  • MW: 373.812 | Formula: C18H17ClFN5O
  • H donors: 0 H acceptors: 3 LogP: 3.33 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)OC1CCN(CC1)c1ccc(nn1)n1cncc1)Cl
  • InChi: 1S/C18H17ClFN5O/c19-15-2-1-13(20)11-16(15)26-14-5-8-24(9-6-14)17-3-4-18(23-22-17)25-10-7-21-12-25/h1-4,7,10-12,14H,5-6,8-9H2
  • InChiKey: KMQDTOWFQHGQBH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[4-(2-chloro-5-fluoro-phenoxy)-1-piperidyl]-6-imidazol-1-yl-pyridazine
  • 3-[4-(2-chloro-5-fluorophenoxy)-1-piperidinyl]-6-(1-imidazolyl)pyridazine
  • 3-[4-(2-chloro-5-fluoro-phenoxy)piperidin-1-yl]-6-imidazol-1-yl-pyridazine
  • 3-[4-(2-chloro-5-fluoro-phenoxy)piperidino]-6-imidazol-1-yl-pyridazine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus stearoyl-Coenzyme A desaturase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania mexicana fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma brucei gambiense fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium yoelii delta-9 fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania braziliensis stearic acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma congolense fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania donovani stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma brucei fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Loa Loa (eye worm) acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium falciparum stearoyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania mexicana stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Neospora caninum fatty acyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania infantum stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium berghei stearoyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania infantum fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium knowlesi stearoyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania braziliensis fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania donovani fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
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 voltage gated potassium channel 0.0011 0.0108 0.0303
Brugia malayi Fatty acid desaturase family protein 0.0018 0.106 0.1388
Brugia malayi Delta5 fatty acid desaturase 0.0018 0.106 0.1388
Loa Loa (eye worm) hypothetical protein 0.0032 0.2921 0.3824
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.3243 0.5
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.106 0.2976
Trypanosoma cruzi fatty acid desaturase, putative 0.0068 0.7638 0.7358
Echinococcus granulosus Fatty acid desaturase type 1 0.0018 0.106 0.2976
Loa Loa (eye worm) hypothetical protein 0.0011 0.0108 0.0141
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0037 0.3563 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0018 0.106 0.5
Mycobacterium ulcerans hypothetical protein 0.0018 0.106 0.5
Brugia malayi acyl-CoA desaturase 0.0068 0.7638 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0037 0.3563 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0108 0.0141
Mycobacterium tuberculosis Probable conserved membrane protein 0.0018 0.106 0.5
Onchocerca volvulus 0.0018 0.106 0.106
Echinococcus granulosus voltage gated potassium channel 0.0011 0.0108 0.0303
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.401 1
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0018 0.106 0.5
Plasmodium falciparum stearoyl-CoA desaturase 0.0068 0.7638 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0086 1 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0068 0.7638 1
Trypanosoma brucei fatty acid desaturase, putative 0.0086 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.106 0.1388
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.106 0.2976
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0037 0.3563 0.4665
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.401 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0108 0.0303
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.3563 0.4665
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0068 0.7638 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0108 0.0303
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.3243 0.5
Schistosoma mansoni fatty acid desaturase 0.0018 0.106 0.2644
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0108 0.0269
Trypanosoma cruzi fatty acid desaturase, putative 0.0068 0.7638 0.7358
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0018 0.106 0.5
Onchocerca volvulus 0.0086 1 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0018 0.106 0.2976
Brugia malayi Fatty acid desaturase family protein 0.0018 0.106 0.1388
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0018 0.106 0.2976
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0018 0.106 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0018 0.106 0.5
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.106 0.1388
Mycobacterium ulcerans hypothetical protein 0.0018 0.106 0.5
Leishmania major fatty-acid desaturase, putative 0.0086 1 1
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.106 0.1388
Mycobacterium ulcerans electron transfer protein FdxB 0.0018 0.106 0.5
Loa Loa (eye worm) FAT-3 protein 0.0018 0.106 0.1388
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0108 0.0269
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0018 0.106 0.5
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0018 0.106 0.5
Onchocerca volvulus 0.0086 1 1

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 16.97 ug.hr/ml AUC (0 to infinity) in Sprague-Dawley rat at 5 mg/kg, po ChEMBL. 17530838
AUC (ADMET) = 26.63 ug.hr/ml AUC (0 to infinity) in Sprague-Dawley rat at 5 mg/kg, iv ChEMBL. 17530838
CL (ADMET) = 0.3 L/hr.Kg Plasma clearance in Sprague-Dawley rat at 5 mg/kg, iv ChEMBL. 17530838
Cmax (ADMET) = 2.82 ug ml-1 Cmax in Sprague-Dawley rat plasma at 5 mg/kg, po ChEMBL. 17530838
F (ADMET) = 63.7 % Bioavailability in Sprague-Dawley rat at 5 mg/kg, po ChEMBL. 17530838
IC50 (binding) < 4 nM Inhibition of SCD1 in ob/ob mouse liver microsome ChEMBL. 17530838
IC50 (binding) < 4 nM Inhibition of SCD1 in ob/ob mouse liver microsome ChEMBL. 17530838
IC50 (binding) = 14 nM Inhibition of human recombinant SCD1 expressed in S6 cells ChEMBL. 17530838
Stabilty (ADMET) = 64.5 % Metabolic stability in Sprague-Dawley rat liver microsome ChEMBL. 17530838
Stabilty (ADMET) = 71.3 % Metabolic stability in ob/ob mouse liver microsome ChEMBL. 17530838
t1/2 (ADMET) = 2.6 hr Half life in Sprague-Dawley rat at 5 mg/kg, po ChEMBL. 17530838
t1/2 (ADMET) = 3.5 hr Half life in Sprague-Dawley rat at 5 mg/kg, iv ChEMBL. 17530838
Tmax (ADMET) = 1.3 hr Tmax in Sprague-Dawley rat at 5 mg/kg, po ChEMBL. 17530838
Vdss (ADMET) = 1.4 L/Kg Volume of distribution in Sprague-Dawley rat at 5 mg/kg, iv ChEMBL. 17530838
Vss (ADMET) = 1.3 L/Kg Volume of distribution at steady state in Sprague-Dawley rat at 5 mg/kg, iv ChEMBL. 17530838

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

1 literature reference was collected for this gene.

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