TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 511.416 | Formula: C24H19F6N3O3
H donors: 1 H acceptors: 3 LogP: 4.56 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: O=C(C1CCCN(C1)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Nc1cccc(c1)c1cnco1
InChi: 1S/C24H19F6N3O3/c25-23(26,27)17-7-16(8-18(10-17)24(28,29)30)22(35)33-6-2-4-15(12-33)21(34)32-19-5-1-3-14(9-19)20-11-31-13-36-20/h1,3,5,7-11,13,15H,2,4,6,12H2,(H,32,34)
InChiKey: KOXDICXZAUEDEM-UHFFFAOYSA-N

Network

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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

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ras homolog family member A	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	transforming protein RhoA	Get druggable targets OG5_128099	All targets in OG5_128099
Brugia malayi	RAS-like GTP-binding protein RhoA	Get druggable targets OG5_128099	All targets in OG5_128099
Brugia malayi	RAS-like GTP-binding protein RhoA	Get druggable targets OG5_128099	All targets in OG5_128099
Echinococcus granulosus	transforming protein RhoA	Get druggable targets OG5_128099	All targets in OG5_128099
Entamoeba histolytica	Rho family GTPase	Get druggable targets OG5_128099	All targets in OG5_128099
Trichomonas vaginalis	rho3, putative	Get druggable targets OG5_128099	All targets in OG5_128099
Candida albicans	Ras-like GTP-binding protein	Get druggable targets OG5_128099	All targets in OG5_128099
Schistosoma mansoni	Rho2 GTPase	Get druggable targets OG5_128099	All targets in OG5_128099
Schistosoma japonicum	Ras-like GTP-binding protein rhoA precursor, putative	Get druggable targets OG5_128099	All targets in OG5_128099
Brugia malayi	RAS-like GTP-binding protein RhoA	Get druggable targets OG5_128099	All targets in OG5_128099
Echinococcus multilocularis	transforming protein RhoA	Get druggable targets OG5_128099	All targets in OG5_128099
Schistosoma mansoni	gtpase_rho	Get druggable targets OG5_128099	All targets in OG5_128099
Loa Loa (eye worm)	guanine nucleotide regulatory protein	Get druggable targets OG5_128099	All targets in OG5_128099
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128099	All targets in OG5_128099
Onchocerca volvulus		Get druggable targets OG5_128099	All targets in OG5_128099
Candida albicans	Ras-like GTP-binding protein	Get druggable targets OG5_128099	All targets in OG5_128099
Loa Loa (eye worm)	guanine nucleotide regulatory protein	Get druggable targets OG5_128099	All targets in OG5_128099
Schistosoma japonicum	IPR013753,Ras,domain-containing	Get druggable targets OG5_128099	All targets in OG5_128099
Schistosoma japonicum	ko:K07857 Ras homolog gene family, member C, putative	Get druggable targets OG5_128099	All targets in OG5_128099
Echinococcus multilocularis	transforming protein RhoA	Get druggable targets OG5_128099	All targets in OG5_128099
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128099	All targets in OG5_128099

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	ras-related protein Rab-5B	ras homolog family member A	193 aa	174 aa	28.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus	Cathepsin L homolog	0.0362	0.3056	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0362	0.3056	1
Brugia malayi	Cathepsin L-like precursor	0.0362	0.3056	0.3056
Loa Loa (eye worm)	ctsf protein	0.0362	0.3056	0.3056
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0908	0.971	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0251	0.1704	0.3182
Leishmania major	cathepsin L-like protease	0.0908	0.971	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0362	0.3056	0.2222
Trypanosoma cruzi	cysteine peptidase, putative	0.0908	0.971	0.971
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0362	0.3056	1
Plasmodium vivax	vivapain-1	0.0199	0.1073	0.351
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0362	0.3056	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0362	0.3056	1
Leishmania major	cathepsin L-like protease	0.0908	0.971	1
Trypanosoma cruzi	cysteine protease, putative	0.0199	0.1073	0.1073
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0362	0.3056	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0199	0.1073	0.1073
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0362	0.3056	1
Brugia malayi	Cathepsin L-like precursor	0.0362	0.3056	0.3056
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0199	0.1073	0.1073
Loa Loa (eye worm)	hypothetical protein	0.0251	0.1704	0.1704
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0362	0.3056	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0362	0.3056	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0932	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0908	0.971	1
Toxoplasma gondii	cathepsin CPL	0.0362	0.3056	1
Brugia malayi	Cathepsin L-like precursor	0.0251	0.1704	0.1704
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0932	1	1
Onchocerca volvulus		0.0362	0.3056	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0362	0.3056	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0362	0.3056	0.2222
Brugia malayi	Cathepsin L-like precursor	0.0362	0.3056	0.3056
Onchocerca volvulus		0.0362	0.3056	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0908	0.971	0.971
Echinococcus multilocularis	cathepsin L cysteine protease	0.0362	0.3056	0.2222
Loa Loa (eye worm)	hypothetical protein	0.0251	0.1704	0.1704
Onchocerca volvulus		0.0362	0.3056	1
Brugia malayi	Papain family cysteine protease containing protein	0.0199	0.1073	0.1073
Trypanosoma cruzi	cysteine peptidase, putative	0.0199	0.1073	0.1073
Onchocerca volvulus		0.0362	0.3056	1
Entamoeba histolytica	cysteine proteinase, putative	0.0362	0.3056	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0635	0.6374	0.6374
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0932	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0362	0.3056	0.3056
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0362	0.3056	1
Echinococcus multilocularis	cathepsin b	0.0932	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0908	0.971	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0908	0.971	0.971
Brugia malayi	Papain family cysteine protease containing protein	0.0199	0.1073	0.1073
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0908	0.971	1
Onchocerca volvulus	Cathepsin F homolog	0.0362	0.3056	1
Leishmania major	cathepsin L-like protease	0.0362	0.3056	0.023
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0908	0.971	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0362	0.3056	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0362	0.3056	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0908	0.971	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0362	0.3056	1
Onchocerca volvulus	Cathepsin L homolog	0.0362	0.3056	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0362	0.3056	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0362	0.3056	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0362	0.3056	0.2222
Schistosoma mansoni	cathepsin F (C01 family)	0.0362	0.3056	0.3056
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0932	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0908	0.971	1
Echinococcus multilocularis	cysteine protease	0.0362	0.3056	0.2222
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0349	0.29	0.9211
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0199	0.1073	0.1073
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0362	0.3056	1
Onchocerca volvulus		0.0362	0.3056	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0362	0.3056	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0908	0.971	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0362	0.3056	1
Loa Loa (eye worm)	hypothetical protein	0.0251	0.1704	0.1704
Trypanosoma cruzi	cysteine peptidase, putative	0.0908	0.971	0.971
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0349	0.29	0.2115
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0362	0.3056	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0362	0.3056	1
Plasmodium vivax	vivapain-2	0.0362	0.3056	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0362	0.3056	1
Loa Loa (eye worm)	hypothetical protein	0.0932	1	1
Echinococcus granulosus	cathepsin b	0.0932	1	1
Leishmania major	cathepsin L-like protease	0.0362	0.3056	0.023
Leishmania major	cathepsin L-like protease	0.0908	0.971	1
Brugia malayi	cathepsin L-like precursor	0.0251	0.1704	0.1704
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0199	0.1073	0.1073
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0932	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0362	0.3056	0.3056
Echinococcus granulosus	cathepsin b	0.0932	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0362	0.3056	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0362	0.3056	0.2222
Plasmodium vivax	vivapain-2	0.0362	0.3056	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0908	0.971	1
Brugia malayi	Cathepsin L-like precursor	0.0362	0.3056	0.3056
Brugia malayi	Cathepsin L-like precursor	0.0362	0.3056	0.3056
Leishmania major	cysteine peptidase A (CPA)	0.0362	0.3056	0.023
Loa Loa (eye worm)	hypothetical protein	0.0362	0.3056	0.3056
Entamoeba histolytica	cysteine protease, putative	0.0362	0.3056	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0362	0.3056	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0251	0.1704	0.1704
Loa Loa (eye worm)	fibroinase	0.0362	0.3056	0.3056
Giardia lamblia	Cathepsin B precursor	0.0349	0.29	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.0362	0.3056	0.3056
Brugia malayi	Cathepsin L-like precursor	0.0362	0.3056	0.3056
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0362	0.3056	1
Echinococcus granulosus	cathepsin l1	0.0362	0.3056	0.2222
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0362	0.3056	1
Leishmania major	cathepsin L-like protease	0.0362	0.3056	0.023
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0362	0.3056	1
Echinococcus granulosus	cathepsin l1	0.0251	0.1704	0.0707
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0797	0.8357	0.8357
Leishmania major	cathepsin L-like protease	0.0362	0.3056	0.023
Echinococcus multilocularis	cathepsin b	0.0932	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0251	0.1704	0.3182
Echinococcus multilocularis	cysteine protease	0.0362	0.3056	0.2222
Giardia lamblia	Cathepsin B precursor	0.0349	0.29	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0908	0.971	1
Onchocerca volvulus		0.0362	0.3056	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0362	0.3056	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0349	0.29	0.29
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0251	0.1704	0.1704
Trypanosoma cruzi	cysteine peptidase, putative	0.0362	0.3056	0.3056
Onchocerca volvulus		0.0362	0.3056	1
Brugia malayi	Cathepsin L-like precursor	0.0251	0.1704	0.1704
Loa Loa (eye worm)	cathepsin B	0.0349	0.29	0.29
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0362	0.3056	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0362	0.3056	1
Entamoeba histolytica	cysteine proteinase, putative	0.0251	0.1704	0.3182
Plasmodium vivax	unspecified product	0.0199	0.1073	0.351
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0908	0.971	1
Plasmodium vivax	vivapain-3	0.0199	0.1073	0.351
Leishmania major	cathepsin L-like protease	0.0362	0.3056	0.023
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0362	0.3056	0.3056
Giardia lamblia	Cathepsin B precursor	0.0349	0.29	0.5
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0199	0.1073	0.1073
Trypanosoma cruzi	cysteine proteinase, putative	0.0199	0.1073	0.1073
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0349	0.29	0.29
Loa Loa (eye worm)	cysteine protease	0.0362	0.3056	0.3056
Echinococcus multilocularis	cathepsin L cysteine protease	0.0362	0.3056	0.2222

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 12 uM	Inhibition of RhoC-mediated pathway in human PC3 cells assessed as inhibition of SRE-regulated gene transcription by luciferase reporter gene assay	ChEMBL.	23707258
Inhibition (ADMET)	= 9 %	Cytotoxicity against human PC3 cells at 100 uM by WST1 assay	ChEMBL.	23707258
Inhibition (binding)	= 87 %	Inhibition of RhoC-mediated pathway in human PC3 cells assessed as inhibition of SRE-regulated gene transcription at 100 uM by luciferase reporter gene assay	ChEMBL.	23707258

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: CHEMBL2398704

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.

Detailed information for compound 1763236