Detailed information for compound 506644

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 533.586 | Formula: C27H34F3N5O3
  • H donors: 2 H acceptors: 4 LogP: 5.12 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)NCc1nc2c(n1CC(C)(C)C)nccc2)Cc1ccccc1C(F)(F)F
  • InChi: 1S/C27H34F3N5O3/c1-25(2,3)16-35-21(33-19-12-9-13-31-22(19)35)15-32-23(36)20(34-24(37)38-26(4,5)6)14-17-10-7-8-11-18(17)27(28,29)30/h7-13,20H,14-16H2,1-6H3,(H,32,36)(H,34,37)/t20-/m1/s1
  • InChiKey: CAZOGDNBKUBRJS-HXUWFJFHSA-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 sodium channel, voltage-gated, type IX, alpha subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania mexicana calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania major calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania donovani calcium channel protein, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania infantum calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania braziliensis calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819

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
Loa Loa (eye worm) thymidylate kinase 0.0224 0.0375 0.0396
Mycobacterium ulcerans thymidylate synthase 0.4359 0.9458 1
Trypanosoma cruzi thymidine kinase, putative 0.0252 0.0437 0.0363
Loa Loa (eye worm) dihydrofolate reductase 0.0464 0.0902 0.0954
Leishmania major deoxyuridine triphosphatase, putative,dUTP diphosphatase 0.0367 0.069 0.0618
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.2074 0.4439 0.4396
Schistosoma mansoni hypothetical protein 0.0216 0.0359 0.0379
Echinococcus granulosus dihydrofolate reductase 0.0464 0.0902 0.0954
Brugia malayi thymidylate kinase 0.0224 0.0375 0.0394
Brugia malayi Dihydrofolate reductase 0.0464 0.0902 0.0952
Chlamydia trachomatis dihydrofolate reductase 0.0464 0.0902 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0097 0.0097 0.0101
Schistosoma mansoni hypothetical protein 0.0076 0.0051 0.0054
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0097 0.0097 0.0103
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.4605 1 1
Schistosoma mansoni dihydrofolate reductase 0.0464 0.0902 0.0954
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0367 0.069 0.0618
Echinococcus multilocularis dihydrofolate reductase 0.0464 0.0902 0.0954
Trypanosoma cruzi thymidylate kinase, putative 0.0224 0.0375 0.0301
Loa Loa (eye worm) thymidylate synthase 0.4359 0.9458 1
Leishmania major thymidine kinase, putative 0.0252 0.0437 0.0363
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.4605 1 1
Schistosoma mansoni thymidylate kinase 0.0224 0.0375 0.0396
Echinococcus multilocularis thymidylate synthase 0.4359 0.9458 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.4605 1 1
Trypanosoma brucei thymidine kinase 0.0252 0.0437 0.0081
Schistosoma mansoni thymidylate kinase 0.0224 0.0375 0.0396
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.011 0.0126 0.0131
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0464 0.0902 0.0581
Trichomonas vaginalis thymidine kinase, putative 0.0252 0.0437 0.0153
Leishmania major thymidylate kinase-like protein 0.0224 0.0375 0.0301
Brugia malayi hypothetical protein 0.2074 0.4439 0.4692
Onchocerca volvulus 0.4359 0.9458 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0097 0.0097 0.0103
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0464 0.0902 0.0581
Brugia malayi thymidylate synthase 0.4359 0.9458 1
Echinococcus granulosus thymidylate kinase 0.0224 0.0375 0.0396
Brugia malayi Immunoglobulin I-set domain containing protein 0.0097 0.0097 0.0101
Trypanosoma brucei thymidylate kinase, putative 0.0224 0.0375 0.0017
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0224 0.0375 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.4605 1 1
Trypanosoma cruzi thymidine kinase, putative 0.0252 0.0437 0.0363
Trypanosoma cruzi thymidylate kinase, putative 0.0224 0.0375 0.0301
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0464 0.0902 0.0581
Echinococcus multilocularis nephrin 0.0076 0.0051 0.0054
Trypanosoma brucei deoxyuridine triphosphatase, putative 0.0367 0.069 0.0343
Echinococcus granulosus thymidylate synthase 0.4359 0.9458 1
Schistosoma mansoni hypothetical protein 0.0224 0.0375 0.0396
Giardia lamblia Thymidine kinase 0.0252 0.0437 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.011 0.0126 0.0133
Echinococcus granulosus nephrin 0.0076 0.0051 0.0054
Trichomonas vaginalis thymidine kinase, putative 0.0252 0.0437 0.0153
Brugia malayi dihydrofolate reductase family protein 0.0464 0.0902 0.0952
Echinococcus granulosus nephrin 0.0076 0.0051 0.0054
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0367 0.069 0.0618
Echinococcus granulosus irregular chiasm roughest protein 0.0076 0.0051 0.0054
Echinococcus granulosus Immunoglobulin 0.0076 0.0051 0.0054
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.011 0.0126 0.0133
Loa Loa (eye worm) hypothetical protein 0.0054 0.0002 0.0002
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.4605 1 1
Mycobacterium tuberculosis Hypothetical protein 0.2074 0.4439 0.4474
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.4359 0.9458 1
Treponema pallidum thymidylate kinase (tmk) 0.0224 0.0375 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.4359 0.9458 1
Echinococcus multilocularis thymidylate kinase 0.0224 0.0375 0.0396
Trichomonas vaginalis conserved hypothetical protein 0.2074 0.4439 1
Schistosoma mansoni hypothetical protein 0.0076 0.0051 0.0054
Echinococcus multilocularis irregular chiasm roughest protein immunoglobulin set domain containing protein 0.0076 0.0051 0.0054
Trichomonas vaginalis thymidine kinase, putative 0.0252 0.0437 0.0153
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.4359 0.9458 1
Echinococcus multilocularis Immunoglobulin 0.0076 0.0051 0.0054
Entamoeba histolytica thymidine kinase, putative 0.0252 0.0437 1
Loa Loa (eye worm) hypothetical protein 0.011 0.0126 0.0133
Brugia malayi hypothetical protein 0.0097 0.0097 0.0101
Echinococcus multilocularis conserved hypothetical protein 0.0076 0.0051 0.0054
Trypanosoma brucei thymidylate kinase, putative 0.0224 0.0375 0.0017

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 0.08 uM.hr.Kg/mg Normalized AUC in Sprague-Dawley rat at 3.0 mg/kg, po ChEMBL. 18243692
CL (ADMET) = 64 ml/min.kg Plasma clearance in Sprague-Dawley rat at 1.0 mg/kg, iv or 3.0 mg/kg, po ChEMBL. 18243692
F (ADMET) = 17 % Bioavailability in Sprague-Dawley rat at 3.0 mg/kg, po ChEMBL. 18243692
IC50 (binding) = 83 nM Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay ChEMBL. 18243692
IC50 (binding) = 83 nM Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay ChEMBL. 18243692
Inhibition (binding) = 19 % Displacement of MK499 from human ERG channel at 10 uM ChEMBL. 18243692
Inhibition (binding) = 19 % Displacement of MK499 from human ERG channel at 10 uM ChEMBL. 18243692

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.

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