Detailed information for compound 1825899

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.884 | Formula: C22H22ClF3N4O2
  • H donors: 0 H acceptors: 3 LogP: 4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CN(CCN1[C@@H]1C[C@@H]2[C@H](C1)C2)C(=O)c1nn2c(c1Cl)cc(cc2C(F)(F)F)C1CC1
  • InChi: 1S/C22H22ClF3N4O2/c23-19-16-8-14(11-1-2-11)9-17(22(24,25)26)30(16)27-20(19)21(32)28-3-4-29(18(31)10-28)15-6-12-5-13(12)7-15/h8-9,11-13,15H,1-7,10H2/t12-,13+,15-
  • InChiKey: FXDAQUZCENFVKO-AGGWBTHJSA-N  

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
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0094 0.4598 0.3545
Trypanosoma brucei polo-like protein kinase 0.0094 0.4598 0.0163
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0166 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.4598 0.3953
Plasmodium falciparum lysophospholipase, putative 0.0166 1 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0094 0.4598 0.3545
Mycobacterium ulcerans lysophospholipase 0.0166 1 1
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0093 0.4508 0.3407
Trypanosoma cruzi polo-like protein kinase, putative 0.0094 0.4598 0.0163
Plasmodium falciparum esterase, putative 0.0166 1 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2295 0.3302
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0093 0.4508 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.4598 0.3953
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0166 1 1
Plasmodium vivax PST-A protein 0.0166 1 1
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0093 0.4508 0.9611
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0166 1 1
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0101 0.5123 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0094 0.4598 0.0163
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0166 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.4598 0.3953
Trypanosoma brucei monoglyceride lipase, putative 0.0166 1 1
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0101 0.5123 0.1119
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0094 0.4598 0.0163
Leishmania major monoglyceride lipase, putative 0.0166 1 1
Onchocerca volvulus 0.015 0.8791 1
Trypanosoma brucei monoglyceride lipase, putative 0.0166 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.6443 0.6385
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2295 0.3302
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0093 0.4508 0.3036
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2295 0.3302
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0101 0.5123 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2295 0.3302
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.4598 0.3953
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0101 0.5123 0.454
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.4598 0.3953
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0166 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.4598 1
Plasmodium falciparum lysophospholipase, putative 0.0166 1 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0166 1 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2295 0.3302
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0101 0.5123 0.454
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.4598 0.3953
Loa Loa (eye worm) hypothetical protein 0.015 0.8791 1
Brugia malayi glucose-6-phosphate dehydrogenase 0.0093 0.4508 0.3407
Brugia malayi hypothetical protein 0.015 0.8791 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0094 0.4598 1
Brugia malayi MH2 domain containing protein 0.0119 0.6443 0.6385
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0166 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.6443 0.6385
Mycobacterium ulcerans hypothetical protein 0.0166 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0166 1 1
Plasmodium falciparum lysophospholipase, putative 0.0166 1 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0166 1 1
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0093 0.4508 0.974
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0101 0.5123 0.454
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0093 0.4508 0.9611
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0093 0.4508 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0094 0.4598 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0166 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0166 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.4598 0.3953
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0166 1 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 18 ml/min.kg Clearance in human hepatocytes at 0.5 uM after 120 mins by LC/MS/MS analysis ChEMBL. 23544424
CL (ADMET) = 80 ml/min.kg Clearance in CD-1 mouse hepatocytes at 0.5 uM after 120 mins by LC/MS/MS analysis ChEMBL. 23544424

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

No literature references available for this target.

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