TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.361 | Formula: C20H17F4N3O3
H donors: 1 H acceptors: 2 LogP: 3.58 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C1N2C[C@@H](C[C@H]2CN1c1ccc(cc1)OC(F)(F)F)NC(=O)c1ccccc1F
InChi: 1S/C20H17F4N3O3/c21-17-4-2-1-3-16(17)18(28)25-12-9-14-11-27(19(29)26(14)10-12)13-5-7-15(8-6-13)30-20(22,23)24/h1-8,12,14H,9-11H2,(H,25,28)/t12-,14+/m1/s1
InChiKey: KWOVVKSIZSBMKF-OCCSQVGLSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lipase, hormone-sensitive	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Hormone-sensitive lipase, putative	Get druggable targets OG5_132840	All targets in OG5_132840
Schistosoma japonicum	ko:K07188 hormone-sensitive lipase [EC3.1.1.79], putative	Get druggable targets OG5_132840	All targets in OG5_132840
Schistosoma japonicum	Hormone-sensitive lipase, putative	Get druggable targets OG5_132840	All targets in OG5_132840
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132840	All targets in OG5_132840
Echinococcus multilocularis	hormone sensitive lipase	Get druggable targets OG5_132840	All targets in OG5_132840
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	Get druggable targets OG5_132840	All targets in OG5_132840
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	Get druggable targets OG5_132840	All targets in OG5_132840
Echinococcus granulosus	hormone sensitive lipase	Get druggable targets OG5_132840	All targets in OG5_132840
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	Get druggable targets OG5_132840	All targets in OG5_132840

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0253	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0055	0.079	0.4166
Trypanosoma brucei	DNA polymerase kappa, putative	0.0055	0.079	0.4166
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.9878	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.6289	0.605
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.9878	1
Entamoeba histolytica	hypothetical protein	0.007	0.15	0.6815
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1831	0.113
Onchocerca volvulus	Glucosylceramidase homolog	0.0164	0.5878	0.5
Schistosoma mansoni	hypothetical protein	0.0179	0.654	0.6243
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.5878	0.5598
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.6289	0.605
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0055	0.079	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0055	0.079	0.3698
Trypanosoma brucei	DNA polymerase kappa, putative	0.0055	0.079	0.4166
Brugia malayi	hypothetical protein	0.0093	0.2558	0.1946
Brugia malayi	hypothetical protein	0.007	0.15	0.0781
Trypanosoma brucei	DNA polymerase kappa, putative	0.0055	0.079	0.4166
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.5878	0.5598
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.9878	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.9878	1
Echinococcus granulosus	dna polymerase eta	0.0079	0.1896	0.1201
Leishmania major	DNA polymerase eta, putative	0.0079	0.1896	1
Echinococcus multilocularis	hormone sensitive lipase	0.0253	1	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.007	0.15	0.077
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0055	0.079	0.3698
Giardia lamblia	DINP protein human, muc B family	0.0055	0.079	0.5
Brugia malayi	ImpB/MucB/SamB family protein	0.0079	0.1896	0.1217
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0251	0.9878	0.9868
Schistosoma mansoni	eyes absent homolog	0.0093	0.2558	0.192
Trypanosoma brucei	DNA polymerase eta, putative	0.0079	0.1896	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.5878	0.5598
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.9878	1
Entamoeba histolytica	hypothetical protein	0.007	0.15	0.6815
Mycobacterium ulcerans	DNA polymerase IV	0.0055	0.079	0.5
Schistosoma mansoni	DNA polymerase eta	0.0079	0.1896	0.1201
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.5878	0.5598
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.5878	0.5598
Leishmania major	DNA polymerase kappa, putative	0.0055	0.079	0.3698
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.0077	0.1831	1
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0253	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0055	0.079	0.3698
Schistosoma mansoni	hypothetical protein	0.0179	0.654	0.6243
Entamoeba histolytica	hypothetical protein	0.007	0.15	0.6815
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0041	0.0141	0.5
Mycobacterium ulcerans	DNA polymerase IV	0.0055	0.079	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0055	0.079	0.4166
Echinococcus multilocularis	geminin	0.0179	0.654	0.6243
Trypanosoma brucei	DNA polymerase IV, putative	0.0055	0.079	0.4166
Trypanosoma brucei	DNA polymerase IV, putative	0.0055	0.079	0.4166
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0055	0.079	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0055	0.079	0.4166
Echinococcus multilocularis	dna polymerase eta	0.0079	0.1896	0.1201
Loa Loa (eye worm)	hypothetical protein	0.0079	0.1896	0.1201
Loa Loa (eye worm)	hypothetical protein	0.0093	0.2558	0.192
Trypanosoma brucei	DNA polymerase kappa, putative	0.0055	0.079	0.4166
Entamoeba histolytica	hypothetical protein	0.007	0.15	0.6815
Trypanosoma brucei	DNA polymerase kappa, putative	0.0055	0.079	0.4166
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0055	0.079	0.3698
Schistosoma mansoni	transcription factor LCR-F1	0.007	0.15	0.077
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.0077	0.1831	1
Echinococcus granulosus	geminin	0.0179	0.654	0.6243
Trypanosoma brucei	unspecified product	0.0055	0.079	0.4166
Trypanosoma brucei	DNA polymerase kappa, putative	0.0055	0.079	0.4166
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.9878	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0055	0.079	0.4166
Trypanosoma cruzi	DNA polymerase eta, putative	0.0079	0.1896	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.5878	0.5598
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0253	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0055	0.079	0.3698
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.5878	0.5598
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.007	0.15	0.077
Loa Loa (eye worm)	hypothetical protein	0.0253	1	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.2558	0.192
Schistosoma mansoni	hypothetical protein	0.007	0.15	0.077
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0251	0.9878	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0055	0.079	0.4166

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 489 nM	BindingDB_Patents: Colorimetric Assay. Human hormone-sensitive lipase (HSL) enzyme assay: HSL enzyme activity was measured by a colorimetic assay.	ChEMBL.	No reference

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

ChEMBL: CHEMBL3674459

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1996707