Detailed information for compound 1052665

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.898 | Formula: C24H22ClF4N3
  • H donors: 1 H acceptors: 1 LogP: 5.9 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)F)C(c1cccnc1)NC1CCN(CC1)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C24H22ClF4N3/c25-18-5-8-21(22(26)14-18)23(16-2-1-11-30-15-16)31-19-9-12-32(13-10-19)20-6-3-17(4-7-20)24(27,28)29/h1-8,11,14-15,19,23,31H,9-10,12-13H2
  • InChiKey: QGNPDOIWXXUTKE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 granulosus dna repair protein rad51 1 0.00243595 0.00908822 0.00908822
Entamoeba histolytica DNA repair protein RAD51, putative 0.00243595 0.00908822 0.5
Mycobacterium ulcerans excinuclease ABC subunit C 0.00127387 0 0.5
Mycobacterium tuberculosis Probable holliday junction DNA helicase RuvA 0.00127387 0 0.5
Trypanosoma cruzi meiotic recombination protein DMC1, putative 0.00243595 0.00908822 0.5
Chlamydia trachomatis excinuclease ABC subunit C 0.00127387 0 0.5
Loa Loa (eye worm) apoptosis regulator protein 0.129141 1 1
Schistosoma mansoni hypothetical protein 0.129141 1 1
Trichomonas vaginalis meiosis-specific recA homolog Dmc1 0.00243595 0.00908822 0.5
Schistosoma mansoni hypothetical protein 0.129141 1 1
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.129141 1 1
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.129141 1 1
Trypanosoma cruzi DNA repair protein RAD51, putative 0.00243595 0.00908822 0.5
Mycobacterium ulcerans Holliday junction DNA helicase RuvA 0.00127387 0 0.5
Chlamydia trachomatis exodeoxyribonuclease V subunit alpha 0.00127387 0 0.5
Toxoplasma gondii meiotic recombination protein DMC1 family protein 0.00243595 0.00908822 1
Schistosoma mansoni apoptosis regulator bax 0.129141 1 1
Treponema pallidum Holliday junction DNA helicase (ruvA) 0.00127387 0 0.5
Schistosoma mansoni hypothetical protein 0.129141 1 1
Loa Loa (eye worm) hypothetical protein 0.129141 1 1
Trypanosoma cruzi meiotic recombination protein DMC1, putative 0.00243595 0.00908822 0.5
Wolbachia endosymbiont of Brugia malayi Holliday junction DNA helicase RuvA 0.00127387 0 0.5
Schistosoma mansoni DNA repair protein RAD51 0.00243595 0.00908822 0.00908822
Chlamydia trachomatis Holliday junction ATP-dependent DNA helicase RuvA 0.00127387 0 0.5
Chlamydia trachomatis DNA ligase 0.00127387 0 0.5
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.129141 1 1
Mycobacterium leprae Probable Holliday junction DNA helicase component RuvA 0.00127387 0 0.5
Wolbachia endosymbiont of Brugia malayi transcription elongation factor NusA 0.00127387 0 0.5
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.129141 1 1
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.129141 1 1
Echinococcus multilocularis dna repair protein rad51 1 0.00243595 0.00908822 0.00908822
Giardia lamblia DNA helicase 0.00127387 0 0.5
Leishmania major RAD51/dmc1 protein 0.00243595 0.00908822 0.5
Trypanosoma cruzi DNA repair protein RAD51, putative 0.00243595 0.00908822 0.5
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.129141 1 1
Giardia lamblia hypothetical protein 0.00127387 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 6 infected in Swiss mouse assessed as reduction in blood parasitemia at 20 mg/kg, po qd administered on day 8 post-infection for 10 days by microscopic analysis ChEMBL. 24304150
Cp (ADMET) = 0.49 uM Plasma concentration in Swiss mouse at 20 mg/kg, po after 24 hrs by LC/MS analysis ChEMBL. 24304150
IC50 (functional) = 0.0095 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference
IC50 (functional) = 0.0105 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference
IC50 (functional) = 0.011 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference
IC50 (functional) = 0.011 uM Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 6 amastigotes infected in rat L6 cells after 96 hrs by colorimetric method ChEMBL. 24304150
IC90 (functional) = 0.0295 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference
IC90 (functional) = 0.034 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference
IC90 (functional) = 0.0375 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 24304150

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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