TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 464.482 | Formula: C26H23F3N4O
H donors: 1 H acceptors: 3 LogP: 4.51 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)C(c1cccnc1)N1CCC(CC1)NC(=O)c1ccc(cc1)C(F)(F)F
InChi: 1S/C26H23F3N4O/c27-26(28,29)22-9-7-20(8-10-22)25(34)32-23-11-14-33(15-12-23)24(21-2-1-13-31-17-21)19-5-3-18(16-30)4-6-19/h1-10,13,17,23-24H,11-12,14-15H2,(H,32,34)
InChiKey: LCQYRPDGVDGVNQ-UHFFFAOYSA-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

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0056	0.1316	0.1148
Schistosoma mansoni	hypothetical protein	0.0081	0.2032	0.2579
Onchocerca volvulus		0.003	0.0601	0.0078
Onchocerca volvulus		0.003	0.0601	0.0078
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0154	0.4079	0.449
Entamoeba histolytica	macrophage migration inhibitory factor-like protein	0.0365	1	1
Brugia malayi	TAR-binding protein	0.0255	0.6923	0.6923
Onchocerca volvulus		0.0155	0.4094	1
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0025	0.0449	0.0176
Loa Loa (eye worm)	hypothetical protein	0.003	0.0601	0.0598
Brugia malayi	T-complex protein 1, beta subunit	0.0025	0.0449	0.0449
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0333	0.0207
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0333	0.0476
Loa Loa (eye worm)	RNA binding protein	0.0255	0.6923	0.6922
Brugia malayi	secreted modular calcium-binding protein 1	0.003	0.0601	0.0601
Trichomonas vaginalis	chaperonin-60kD, ch60, putative	0.0025	0.0449	0.012
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0025	0.0449	0.0176
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0326	0.89	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0062	0.15	0.1771
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0333	0.0207
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0081	0.2032	0.2932
Trypanosoma brucei	T-complex protein 1, beta subunit, putative	0.0025	0.0449	0.034
Schistosoma mansoni	cpg binding protein	0.0031	0.0621	0.0437
Brugia malayi	Latrophilin receptor protein 2	0.0081	0.2032	0.2032
Leishmania major	macrophage migration inhibitory factor-like protein	0.0365	1	1
Loa Loa (eye worm)	thyroglobulin type-1 repeat family protein	0.003	0.0601	0.0598
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0333	0.0207
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0025	0.0449	0.0176
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0333	0.0207
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0046	0.1035	0.0819
Schistosoma mansoni	tar DNA-binding protein	0.0255	0.6923	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0326	0.89	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0154	0.4079	0.4373
Brugia malayi	latrophilin 2 splice variant baaae	0.0176	0.4683	0.4683
Schistosoma mansoni	hypothetical protein	0.0176	0.4683	0.6601
Echinococcus multilocularis	tar DNA binding protein	0.0255	0.6923	1
Echinococcus multilocularis	GPCR, family 2	0.0081	0.2032	0.2932
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0574	0.0574
Schistosoma mansoni	tar DNA-binding protein	0.0255	0.6923	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0326	0.89	1
Schistosoma mansoni	tar DNA-binding protein	0.0255	0.6923	1
Echinococcus multilocularis	chaperonin containing TCP1, subunit 2 (beta)	0.0025	0.0449	0.0644
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0257	0.6967	0.6967
Onchocerca volvulus		0.003	0.0601	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0176	0.4683	0.4681
Loa Loa (eye worm)	macrophage migration inhibitory factor 2	0.0176	0.4686	0.4684
Schistosoma mansoni	cpg binding protein	0.0029	0.0574	0.0366
Giardia lamblia	Macrophage migration inhibitory factor	0.0365	1	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0046	0.1035	0.0819
Echinococcus multilocularis	cpg binding protein	0.0031	0.0621	0.0893
Echinococcus multilocularis	dna polymerase eta	0.0021	0.0333	0.0476
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0333	0.0207
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0333	0.0207
Leishmania major	mitochondrial DNA polymerase beta	0.0326	0.89	0.8862
Trichomonas vaginalis	macrophage migration inhibitory factor, mif, putative	0.0365	1	1
Echinococcus granulosus	geminin	0.0169	0.449	0.6484
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0333	0.0329
Echinococcus granulosus	chaperonin containing TCP1 subunit 2 beta	0.0025	0.0449	0.0644
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0333	0.0333
Loa Loa (eye worm)	hypothetical protein	0.0155	0.4094	0.4092
Leishmania major	T-complex protein 1, beta subunit, putative	0.0025	0.0449	0.012
Loa Loa (eye worm)	T-complex protein 1	0.0025	0.0449	0.0446
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0172	0.4569	1
Schistosoma mansoni	tar DNA-binding protein	0.0255	0.6923	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0333	0.0207
Loa Loa (eye worm)	hypothetical protein	0.003	0.0601	0.0598
Brugia malayi	RNA binding protein	0.0255	0.6923	0.6923
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0333	0.0476
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0333	0.0207
Brugia malayi	Thyroglobulin type-1 repeat family protein	0.003	0.0601	0.0601
Trichomonas vaginalis	chaperonin, putative	0.0025	0.0449	0.012
Schistosoma mansoni	hypothetical protein	0.0169	0.449	0.6308
Brugia malayi	Thyroglobulin type-1 repeat family protein	0.003	0.0601	0.0601
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0257	0.6967	0.6967
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0333	0.0207
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0255	0.6923	0.6922
Echinococcus granulosus	tar DNA binding protein	0.0255	0.6923	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0601	0.0598
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0056	0.1313	0.0905
Loa Loa (eye worm)	macrophage migration inhibitory factor	0.0365	1	1
Onchocerca volvulus		0.003	0.0601	0.0078
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0081	0.2032	0.2029
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0333	0.0207
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0081	0.2032	0.2932
Loa Loa (eye worm)	hypothetical protein	0.0081	0.2032	0.2029
Giardia lamblia	TCP-1 chaperonin subunit beta	0.0025	0.0449	0.012
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0333	0.0476
Trypanosoma brucei	unspecified product	0.0021	0.0333	0.0207
Plasmodium falciparum	macrophage migration inhibitory factor	0.0365	1	1
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0046	0.1035	0.101
Echinococcus granulosus	GPCR family 2	0.0081	0.2032	0.2932
Schistosoma mansoni	hypothetical protein	0.0081	0.2032	0.2579
Mycobacterium ulcerans	hypothetical protein	0.0172	0.4569	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0081	0.2032	0.2932
Loa Loa (eye worm)	hypothetical protein	0.0257	0.6967	0.6966
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0333	0.0207
Loa Loa (eye worm)	hypothetical protein	0.003	0.0601	0.0598
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0333	0.0329
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0081	0.2032	0.2932
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.0333	0.0207
Echinococcus granulosus	cpg binding protein	0.0031	0.0621	0.0893
Leishmania major	macrophage migration inhibitory factor-like protein	0.0365	1	1
Plasmodium vivax	macrophage migration inhibitory factor, putative	0.0365	1	1
Echinococcus multilocularis	geminin	0.0169	0.449	0.6484
Toxoplasma gondii	hypothetical protein	0.0053	0.1224	0.0812
Trypanosoma cruzi	T-complex protein 1, beta subunit, putative	0.0025	0.0449	0.0136
Loa Loa (eye worm)	macrophage migration inhibitory factor 2	0.0176	0.4686	0.4684
Entamoeba histolytica	T-complex protein 1 beta subunit, putative	0.0025	0.0449	0.012
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0046	0.1035	0.0819
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0333	0.0207
Schistosoma mansoni	hypothetical protein	0.0081	0.2032	0.2579
Loa Loa (eye worm)	thyroglobulin type-1 repeat family protein	0.003	0.0601	0.0598
Schistosoma mansoni	cpg binding protein	0.0031	0.0621	0.0437
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0333	0.0207
Toxoplasma gondii	macrophage migration inhibitory factor, putative	0.0365	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0255	0.6923	0.6923
Schistosoma mansoni	hypothetical protein	0.0169	0.449	0.6308
Brugia malayi	T-complex protein 1, beta subunit	0.0025	0.0449	0.0449
Brugia malayi	Thyroglobulin type-1 repeat family protein	0.003	0.0601	0.0601
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0081	0.2032	0.2032
Schistosoma mansoni	tar DNA-binding protein	0.0255	0.6923	1
Brugia malayi	hypothetical protein	0.0155	0.4094	0.4094
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0574	0.0571
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0333	0.0333
Schistosoma mansoni	hypothetical protein	0.0081	0.2032	0.2579
Trichomonas vaginalis	conserved hypothetical protein	0.0365	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0257	0.6967	0.6966
Loa Loa (eye worm)	TAR-binding protein	0.0255	0.6923	0.6922
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0154	0.4079	0.3876
Echinococcus granulosus	dna polymerase eta	0.0021	0.0333	0.0476
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0333	0.0476

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.0205 uM	DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro.	ChEMBL.	No reference
IC90 (functional)	= 0.0765 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

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: CHEMBL1863376

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 1057593