TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 402.464 | Formula: C24H23FN4O
H donors: 2 H acceptors: 1 LogP: 4.14 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1)N)Cn1cncc1CNc1ccc(c(c1)c1ccccc1)F
InChi: 1S/C24H23FN4O/c1-30-21-9-7-18(24(26)12-21)15-29-16-27-13-20(29)14-28-19-8-10-23(25)22(11-19)17-5-3-2-4-6-17/h2-13,16,28H,14-15,26H2,1H3
InChiKey: AJNZFRAZZAUAIE-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

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
Brugia malayi	cathepsin B-like cysteine proteinase	0.0133	0.5491	0.5491
Echinococcus multilocularis	cathepsin b	0.0133	0.5491	0.5491
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0059	0.1902	0.1902
Echinococcus multilocularis	peptidyl glycine alpha amidating monooxygenase	0.0225	1	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1305	0.1305
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0044	0.1164	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0055	0.1712	0.1712
Giardia lamblia	Cathepsin B precursor	0.0044	0.1164	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0044	0.1164	0.5
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0055	0.1712	0.1712
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0133	0.5491	0.5491
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0055	0.1712	0.1712
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0044	0.1164	0.2121
Plasmodium vivax	calpain, putative	0.002	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0629	0.0629
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0055	0.1712	0.1712
Echinococcus granulosus	cathepsin b	0.0133	0.5491	0.5491
Schistosoma mansoni	peptidyl-glycine monooxygenase	0.0225	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0133	0.5491	0.5491
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.012	0.4858	0.4858
Echinococcus granulosus	peptidyl glycine alpha amidating monooxygenase	0.0225	1	1
Giardia lamblia	Cathepsin B precursor	0.0044	0.1164	0.5
Onchocerca volvulus		0.0033	0.0629	0.5
Loa Loa (eye worm)	hypothetical protein	0.0225	1	1
Brugia malayi	calpain family protein 1	0.0053	0.1596	0.1596
Echinococcus multilocularis	cathepsin b	0.0133	0.5491	0.5491
Loa Loa (eye worm)	hypothetical protein	0.0133	0.5491	0.5491
Toxoplasma gondii	cathepsin B	0.0044	0.1164	0.5
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0044	0.1164	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0053	0.1596	0.1596
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0044	0.1164	0.1164
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein	0.0061	0.1989	0.1989
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1596	0.1596
Giardia lamblia	Cathepsin B precursor	0.0044	0.1164	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0133	0.5491	0.5491
Loa Loa (eye worm)	cathepsin B	0.0044	0.1164	0.1164
Echinococcus granulosus	cathepsin b	0.0133	0.5491	0.5491
Brugia malayi	calpain family protein 1	0.0053	0.1596	0.1596
Echinococcus multilocularis	calpain family protein 1, d	0.0039	0.092	0.092
Loa Loa (eye worm)	calpain family protein 1	0.0039	0.092	0.092
Echinococcus multilocularis	calpain A	0.0055	0.1712	0.1712
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0133	0.5491	1
Echinococcus granulosus	calpain A	0.0055	0.1712	0.1712
Loa Loa (eye worm)	hypothetical protein	0.0039	0.092	0.092
Loa Loa (eye worm)	calpain family protein 1	0.0053	0.1596	0.1596
Schistosoma mansoni	dopamine-beta-monooxygenase	0.012	0.4858	0.4858
Loa Loa (eye worm)	hypothetical protein	0.012	0.4858	0.4858
Schistosoma mansoni	peptidylglycine monooxygenase	0.012	0.4858	0.4858
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0133	0.5491	0.5491

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 14.5 nM	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen infected in 3T3 cells after 7 days by beta-galactosidase assay	ChEMBL.	24120539

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma cruzi	ChEMBL23	24120539

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: CHEMBL2440945

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 1795589