TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 319.336 | Formula: C18H14FN5
H donors: 2 H acceptors: 3 LogP: 4.21 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)c1nc(Nc2n[nH]c(c2)C)c2c(n1)cccc2
InChi: 1S/C18H14FN5/c1-11-10-16(24-23-11)21-18-14-4-2-3-5-15(14)20-17(22-18)12-6-8-13(19)9-7-12/h2-10H,1H3,(H2,20,21,22,23,24)
InChiKey: CPRAZTHDRGGAFK-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
Mycobacterium tuberculosis	Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	NEK family Serine/threonine-protein kinase, putative	Get druggable targets OG5_146588	All targets in OG5_146588
Mycobacterium leprae	Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B)	Get druggable targets OG5_146588	All targets in OG5_146588
Mycobacterium ulcerans	serine/threonine-protein kinase B PknB	Get druggable targets OG5_146588	All targets in OG5_146588
Trypanosoma cruzi	NEK family Serine/threonine-protein kinase, putative	Get druggable targets OG5_146588	All targets in OG5_146588
Trypanosoma cruzi	NEK family Serine/threonine-protein kinase, putative	Get druggable targets OG5_146588	All targets in OG5_146588
Mycobacterium tuberculosis	Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B)	Get druggable targets OG5_146588	All targets in OG5_146588
Trypanosoma cruzi	NEK family Serine/threonine-protein kinase, putative	Get druggable targets OG5_146588	All targets in OG5_146588

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
Entamoeba histolytica	cysteine proteinase, putative	0.2019	0.3884	1
Echinococcus multilocularis	cysteine protease	0.2019	0.3884	0.2966
Trypanosoma cruzi	cruzipain precursor, putative	0.2019	0.3884	0.3884
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2019	0.3884	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1624	0.278	0.278
Leishmania major	cathepsin L-like protease	0.2019	0.3884	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.2019	0.3884	1
Schistosoma mansoni	cathepsin F (C01 family)	0.139	0.2125	0.2125
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2019	0.3884	1
Plasmodium vivax	vivapain-2	0.2019	0.3884	1
Onchocerca volvulus	Cathepsin L homolog	0.2019	0.3884	1
Loa Loa (eye worm)	fibroinase	0.2019	0.3884	0.3884
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.1096	0.1305	0.1305
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.2019	0.3884	0.2966
Plasmodium vivax	vivapain-3	0.1096	0.1305	0.336
Onchocerca volvulus		0.2019	0.3884	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2019	0.3884	1
Entamoeba histolytica	cysteine proteinase, putative	0.2019	0.3884	1
Echinococcus granulosus	cathepsin l1	0.139	0.2125	0.0944
Giardia lamblia	Cathepsin B precursor	0.1624	0.278	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2019	0.3884	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1096	0.1305	0.1305
Echinococcus granulosus	cathepsin b	0.4207	1	1
Mycobacterium leprae	Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B)	0.0648	0.0054	0.5
Echinococcus granulosus	cathepsin b	0.4207	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.2019	0.3884	0.3884
Echinococcus multilocularis	cathepsin b	0.4207	1	1
Brugia malayi	Cathepsin L-like precursor	0.2019	0.3884	0.3884
Echinococcus granulosus	cathepsin l cysteine peptidase	0.2019	0.3884	0.2966
Loa Loa (eye worm)	hypothetical protein	0.4207	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2019	0.3884	1
Loa Loa (eye worm)	hypothetical protein	0.139	0.2125	0.2125
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.139	0.2125	0.3182
Onchocerca volvulus		0.2019	0.3884	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.2019	0.3884	0.3884
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.1096	0.1305	0.1305
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.1096	0.1305	0.1305
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2019	0.3884	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.2019	0.3884	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2019	0.3884	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2019	0.3884	1
Giardia lamblia	Cathepsin B precursor	0.1624	0.278	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2019	0.3884	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.2019	0.3884	1
Leishmania major	cysteine peptidase A (CPA)	0.2019	0.3884	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2019	0.3884	1
Brugia malayi	Cathepsin L-like precursor	0.139	0.2125	0.2125
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2019	0.3884	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2019	0.3884	1
Onchocerca volvulus		0.2019	0.3884	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.2019	0.3884	0.2966
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2019	0.3884	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2019	0.3884	1
Onchocerca volvulus		0.2019	0.3884	1
Leishmania major	cathepsin L-like protease	0.2019	0.3884	1
Brugia malayi	Cathepsin L-like precursor	0.2019	0.3884	0.3884
Trypanosoma cruzi	cysteine protease, putative	0.1096	0.1305	0.1305
Toxoplasma gondii	cathepsin CPL	0.2019	0.3884	1
Leishmania major	cathepsin L-like protease	0.2019	0.3884	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2019	0.3884	1
Onchocerca volvulus	Cathepsin L homolog	0.2019	0.3884	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2019	0.3884	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2019	0.3884	1
Leishmania major	cathepsin L-like protease	0.2019	0.3884	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.139	0.2125	0.2125
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.139	0.2125	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2019	0.3884	1
Entamoeba histolytica	cysteine protease, putative	0.2019	0.3884	1
Leishmania major	cathepsin L-like protease	0.2019	0.3884	1
Loa Loa (eye worm)	hypothetical protein	0.139	0.2125	0.2125
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2019	0.3884	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4207	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.1624	0.278	0.5718
Leishmania major	cathepsin L-like protease	0.2019	0.3884	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2019	0.3884	1
Plasmodium vivax	vivapain-2	0.2019	0.3884	1
Trypanosoma cruzi	cysteine peptidase, putative	0.2019	0.3884	0.3884
Onchocerca volvulus		0.2019	0.3884	1
Leishmania major	cathepsin L-like protease	0.2019	0.3884	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.2019	0.3884	0.2966
Brugia malayi	Cathepsin L-like precursor	0.2019	0.3884	0.3884
Loa Loa (eye worm)	cathepsin B	0.1624	0.278	0.278
Schistosoma mansoni	cathepsin F (C01 family)	0.2019	0.3884	0.3884
Giardia lamblia	Cathepsin B precursor	0.1624	0.278	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.2019	0.3884	0.3884
Onchocerca volvulus		0.2019	0.3884	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.1096	0.1305	0.1305
Loa Loa (eye worm)	cysteine protease	0.2019	0.3884	0.3884
Echinococcus multilocularis	cathepsin b	0.4207	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2019	0.3884	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.4207	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4207	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.1096	0.1305	0.1305
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2019	0.3884	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.2019	0.3884	0.3884
Brugia malayi	Papain family cysteine protease containing protein	0.1096	0.1305	0.1305
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4207	1	1
Brugia malayi	cathepsin L-like precursor	0.139	0.2125	0.2125
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2019	0.3884	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2019	0.3884	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2019	0.3884	1
Leishmania major	cathepsin L-like protease	0.2019	0.3884	1
Brugia malayi	Cathepsin L-like precursor	0.2019	0.3884	0.3884
Loa Loa (eye worm)	hypothetical protein	0.2019	0.3884	0.3884
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2019	0.3884	1
Onchocerca volvulus	Cathepsin F homolog	0.2019	0.3884	1
Trypanosoma cruzi	cysteine peptidase, putative	0.2019	0.3884	0.3884
Plasmodium falciparum	cysteine proteinase falcipain 3	0.2019	0.3884	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.2019	0.3884	1
Echinococcus multilocularis	cysteine protease	0.2019	0.3884	0.2966
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.4207	1	1
Mycobacterium ulcerans	serine/threonine-protein kinase B PknB	0.0648	0.0054	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2019	0.3884	1
Echinococcus granulosus	cathepsin l1	0.2019	0.3884	0.2966
Plasmodium vivax	vivapain-1	0.1096	0.1305	0.336
Loa Loa (eye worm)	ctsf protein	0.2019	0.3884	0.3884
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2019	0.3884	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2019	0.3884	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.2019	0.3884	0.2966
Brugia malayi	Cathepsin L-like cysteine proteinase	0.139	0.2125	0.2125
Plasmodium vivax	unspecified product	0.1096	0.1305	0.336
Onchocerca volvulus		0.2019	0.3884	1
Entamoeba histolytica	cysteine proteinase, putative	0.139	0.2125	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2019	0.3884	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.1624	0.278	0.5718
Mycobacterium tuberculosis	Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B)	0.0648	0.0054	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.1096	0.1305	0.1305
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2019	0.3884	1
Trypanosoma cruzi	cysteine peptidase, putative	0.2019	0.3884	0.3884
Loa Loa (eye worm)	hypothetical protein	0.139	0.2125	0.2125
Brugia malayi	Cathepsin L-like precursor	0.2019	0.3884	0.3884
Trypanosoma cruzi	cysteine proteinase, putative	0.1096	0.1305	0.1305
Brugia malayi	Cathepsin L-like precursor	0.2019	0.3884	0.3884
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1624	0.278	0.278
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2019	0.3884	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2019	0.3884	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2019	0.3884	1
Trypanosoma cruzi	cysteine peptidase, putative	0.2019	0.3884	0.3884
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.2019	0.3884	0.2966
Brugia malayi	Cathepsin L-like precursor	0.139	0.2125	0.2125

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.162 uM	Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins	ChEMBL.	22469702
Inhibition (binding)		Inhibition of Mycobacterium tuberculosis PknF	ChEMBL.	22469702
Inhibition (binding)		Inhibition of Mycobacterium tuberculosis PknG	ChEMBL.	22469702

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: CHEMBL2017709

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 1630330