Detailed information for compound 325649

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 551.945 | Formula: C25H25ClF3N5O4
  • H donors: 4 H acceptors: 4 LogP: 0.94 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.NCc1cccc(c1)NC(=O)Cn1c(C)c(Cl)nc(c1=O)NC1Cc2c(C1)cccc2
  • InChi: 1S/C23H24ClN5O2.C2HF3O2/c1-14-21(24)28-22(27-19-10-16-6-2-3-7-17(16)11-19)23(31)29(14)13-20(30)26-18-8-4-5-15(9-18)12-25;3-2(4,5)1(6)7/h2-9,19H,10-13,25H2,1H3,(H,26,30)(H,27,28);(H,6,7)
  • InChiKey: JUKRBCWVZDTBBR-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tryptase alpha/beta 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein tryptase alpha/beta 1 275 aa 288 aa 25.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni receptor protein tyrosine phosphatase n (ia2) 0.0017 0.029 0.029
Schistosoma mansoni rgs-gaip interacting protein gipc 0.0017 0.029 0.029
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0017 0.029 0.029
Schistosoma mansoni multidrug resistance protein 0.001 0.0086 0.0086
Brugia malayi hypothetical protein 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0086 0.0086
Onchocerca volvulus 0.0017 0.029 0.0569
Schistosoma mansoni protein-tyrosine phosphatase non-receptor type nt5 0.0017 0.029 0.029
Onchocerca volvulus 0.0184 0.5102 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0057 0.1424 0.2668
Loa Loa (eye worm) hypothetical protein 0.001 0.0083 0.0083
Brugia malayi hypothetical protein 0.0017 0.029 0.029
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0086 0.0086
Onchocerca volvulus 0.0017 0.029 0.0569
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0017 0.029 0.029
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.1424 1
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0017 0.029 0.029
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0017 0.029 0.029
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0086 0.0086
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Onchocerca volvulus 0.0017 0.029 0.0569
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0017 0.029 0.029
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0017 0.029 0.029
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0017 0.029 0.029
Onchocerca volvulus 0.001 0.0086 0.0169
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0086 0.0086
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0017 0.029 0.029
Trichomonas vaginalis pten, drome, putative 0.0017 0.029 0.0407
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0017 0.029 0.029
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.5102 1
Echinococcus multilocularis multidrug resistance protein 1 0.001 0.0086 0.0086
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0017 0.029 0.029
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0086 0.0086
Brugia malayi hypothetical protein 0.0017 0.029 0.029
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0353 1 1
Brugia malayi Protein-tyrosine phosphatase 1 0.0017 0.029 0.029
Onchocerca volvulus 0.0017 0.029 0.0569
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0017 0.029 0.029
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0184 0.5102 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0184 0.5102 1
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0017 0.029 0.029
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0086 0.0086
Onchocerca volvulus 0.0017 0.029 0.0569
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0086 0.0086
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0017 0.029 0.029
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0017 0.029 0.029
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0017 0.029 0.029
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0017 0.029 0.029
Schistosoma mansoni receptor protein tyrosine phosphatase r (pcptp1) 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Onchocerca volvulus 0.0017 0.029 0.0569
Leishmania major protein-tyrosine phosphatase 1-like protein 0.0017 0.029 0.1526
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0017 0.029 0.029
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0017 0.029 0.029
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0017 0.029 0.0407
Onchocerca volvulus 0.0017 0.029 0.0569
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.1424 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0017 0.029 0.029
Leishmania major hypothetical protein, conserved 0.0057 0.1424 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0017 0.029 0.029
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0184 0.5102 0.5102
Echinococcus multilocularis protein tyrosine phosphatase n9 0.0017 0.029 0.029
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0017 0.029 0.029
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0017 0.029 0.0407
Plasmodium vivax multidrug resistance protein 1, putative 0.001 0.0086 0.5
Schistosoma mansoni multidrug resistance protein 0.001 0.0086 0.0086
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0086 0.0086
Echinococcus multilocularis receptor type tyrosine protein phosphatase H 0.0017 0.029 0.029
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0353 1 1
Leishmania major tyrosine specific protein phosphatase, putative 0.0017 0.029 0.1526
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0184 0.5102 1
Schistosoma mansoni multidrug resistance protein 0.001 0.0086 0.0086
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0184 0.5102 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Schistosoma mansoni receptor protein tyrosine phosphatase n (ia2) 0.0017 0.029 0.029
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0057 0.1424 1
Onchocerca volvulus 0.0017 0.029 0.0569
Schistosoma mansoni non-receptor protein-tyrosine phosphatase 0.0017 0.029 0.029
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0017 0.029 0.029
Brugia malayi Protein-tyrosine phosphatase 0.0017 0.029 0.029
Onchocerca volvulus 0.0017 0.029 0.0569
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0017 0.029 0.029
Echinococcus multilocularis hypothetical protein 0.0017 0.029 0.029
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.001 0.0086 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.001 0.0086 0.0086
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0353 1 1
Onchocerca volvulus 0.0017 0.029 0.0569
Schistosoma mansoni pcd6 interacting protein-related 0.0017 0.029 0.029
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0017 0.029 0.029
Onchocerca volvulus 0.0017 0.029 0.0569
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0017 0.029 0.029
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0017 0.029 0.029
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0017 0.029 0.029
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0017 0.029 0.029
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0086 0.0086
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0086 0.0086
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.001 0.0086 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Onchocerca volvulus 0.0017 0.029 0.0569
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0017 0.029 0.029
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0057 0.1424 0.2668
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.5102 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0017 0.029 0.029
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0184 0.5102 0.5102
Onchocerca volvulus 0.0017 0.029 0.0569
Loa Loa (eye worm) protein-tyrosine phosphatase 1 0.0017 0.029 0.029
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0017 0.029 0.029
Onchocerca volvulus 4.1 G protein, putative homolog 0.0017 0.029 0.0569
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Schistosoma mansoni protein-tyrosine phosphatase n9 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Onchocerca volvulus 0.0017 0.029 0.0569
Schistosoma mansoni protein tyrosine phosphatase 0.0017 0.029 0.029
Echinococcus multilocularis 0.0017 0.029 0.029
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.001 0.0086 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Plasmodium falciparum multidrug resistance protein 1 0.001 0.0086 0.5
Echinococcus multilocularis ATP binding cassette sub family B 0.001 0.0083 0.0083
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0017 0.029 0.029
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0017 0.029 0.029
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0353 1 1
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0017 0.029 0.029
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Onchocerca volvulus 0.0017 0.029 0.0569
Onchocerca volvulus 0.0017 0.029 0.0569
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Onchocerca volvulus 0.0017 0.029 0.0569
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0017 0.029 0.029
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.5102 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Brugia malayi ABC transporter family protein 0.001 0.0086 0.0086
Loa Loa (eye worm) protein tyrosine phosphatase 0.0017 0.029 0.029
Brugia malayi hypothetical protein 0.0017 0.029 0.029
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0017 0.029 0.029
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0017 0.029 0.0407
Loa Loa (eye worm) protein-tyrosine-phosphatase 0.0017 0.029 0.029
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.001 0.0086 0.0086
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0017 0.029 0.029
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.5102 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0017 0.029 0.029
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.5102 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.5102 1
Schistosoma mansoni smdr2 0.001 0.0086 0.0086
Brugia malayi Dual specificity protein phosphatase CDC14B 0.0017 0.029 0.029
Onchocerca volvulus 0.0017 0.029 0.0569
Loa Loa (eye worm) multidrug resistance protein 3 0.001 0.0086 0.0086
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0086 0.0086
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0017 0.029 0.029
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0127 0.3463 1
Onchocerca volvulus 0.0017 0.029 0.0569
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.001 0.0083 0.0083
Onchocerca volvulus 0.0017 0.029 0.0569
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0086 0.0086
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0017 0.029 0.029
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0017 0.029 0.029
Brugia malayi multidrug resistance protein 3 0.001 0.0086 0.0086
Brugia malayi hypothetical protein 0.0017 0.029 0.029
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0017 0.029 0.029
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0017 0.029 0.029
Echinococcus multilocularis multidrug resistance protein 1 0.001 0.0086 0.0086
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Schistosoma mansoni protein tyrosine phosphatase 0.0017 0.029 0.029
Onchocerca volvulus 0.0017 0.029 0.0569
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Onchocerca volvulus 0.0017 0.029 0.0569
Brugia malayi protein-tyrosine phosphatase Lar-like precursor, putative 0.0017 0.029 0.029
Brugia malayi Protein-tyrosine phosphatase 0.0017 0.029 0.029
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0017 0.029 0.029
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.029 0.029
Onchocerca volvulus 0.0017 0.029 0.0569
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0017 0.029 0.029
Loa Loa (eye worm) dual specificity protein phosphatase CDC14B 0.0017 0.029 0.029
Schistosoma mansoni protein tyrosine phosphatase 0.0017 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.001 0.0086 0.0086
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Echinococcus granulosus protein tyrosine phosphatase n9 0.0017 0.029 0.029
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0017 0.029 0.029
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0017 0.029 0.029
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0017 0.029 0.029
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0017 0.029 0.029
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0017 0.029 0.029

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 970 nM Inhibitory activity against human Tryptase beta 2 expressed in yeast cells ChEMBL. 15341931
Ki (binding) = 970 nM Inhibitory activity against human Tryptase beta 2 expressed in yeast cells ChEMBL. 15341931

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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