TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 376.43 | Formula: C21H21FN6
H donors: 2 H acceptors: 3 LogP: 2.9 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cccc(c1)C[C@@H](c1nc2ccc(cc2c(n1)N(C)C)c1c[nH]nc1)N
InChi: 1S/C21H21FN6/c1-28(2)21-17-10-14(15-11-24-25-12-15)6-7-19(17)26-20(27-21)18(23)9-13-4-3-5-16(22)8-13/h3-8,10-12,18H,9,23H2,1-2H3,(H,24,25)/t18-/m0/s1
InChiKey: WISDSCBNPFMRSU-SFHVURJKSA-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	Rho-associated, coiled-coil containing protein kinase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	rho associated protein kinase	Get druggable targets OG5_131020	All targets in OG5_131020
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	Get druggable targets OG5_131020	All targets in OG5_131020
Schistosoma japonicum	Rho-associated protein kinase 1, putative	Get druggable targets OG5_131020	All targets in OG5_131020
Onchocerca volvulus		Get druggable targets OG5_131020	All targets in OG5_131020
Echinococcus granulosus	rho-associated protein kinase 1	Get druggable targets OG5_131020	All targets in OG5_131020
Schistosoma japonicum	IPR002219,Protein kinase C, phorbol ester/diacylglycerol binding,domain-containing	Get druggable targets OG5_131020	All targets in OG5_131020
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_131020	All targets in OG5_131020
Onchocerca volvulus		Get druggable targets OG5_131020	All targets in OG5_131020
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_131020	All targets in OG5_131020

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
Echinococcus granulosus	cathepsin b	0.0171	0.2699	0.7804
Plasmodium vivax	vivapain-2	0.0057	0.0493	1
Echinococcus granulosus	cathepsin l1	0.0057	0.0493	0.1426
Onchocerca volvulus	Cathepsin L homolog	0.0057	0.0493	0.1273
Onchocerca volvulus		0.0057	0.0493	0.1273
Echinococcus granulosus	cathepsin b	0.0171	0.2699	0.7804
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0057	0.0493	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.0493	0.8189
Brugia malayi	Cathepsin L-like precursor	0.0057	0.0493	0.0493
Entamoeba histolytica	cysteine proteinase, putative	0.0057	0.0493	1
Onchocerca volvulus	Cathepsin L homolog	0.0057	0.0493	0.1273
Plasmodium vivax	vivapain-2	0.0057	0.0493	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0057	0.0493	0.1828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0057	0.0493	0.8189
Echinococcus multilocularis	rho associated protein kinase	0.0176	0.28	0.8094
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0171	0.2699	0.7804
Onchocerca volvulus		0.0057	0.0493	0.1273
Onchocerca volvulus		0.0057	0.0493	0.1273
Brugia malayi	Cathepsin L-like precursor	0.004	0.0157	0.0157
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0057	0.0493	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0493	0.0342
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.0493	0.8189
Giardia lamblia	Cathepsin B precursor	0.0063	0.0603	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.004	0.0157	0.3182
Echinococcus multilocularis	cathepsin b	0.0171	0.2699	0.7804
Trypanosoma cruzi	cysteine peptidase, putative	0.0057	0.0493	0.1828
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.0493	0.8189
Loa Loa (eye worm)	fibroinase	0.0057	0.0493	0.0342
Entamoeba histolytica	cysteine proteinase, putative	0.0057	0.0493	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0057	0.0493	0.1828
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.0493	0.8189
Giardia lamblia	Cathepsin B precursor	0.0063	0.0603	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0171	0.2699	0.7804
Brugia malayi	Cathepsin L-like precursor	0.0057	0.0493	0.0493
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0171	0.2699	0.7804
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.0546	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0176	0.28	0.8094
Echinococcus multilocularis	cathepsin L cysteine protease	0.0057	0.0493	0.1426
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0493	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0063	0.0603	1
Loa Loa (eye worm)	hypothetical protein	0.0171	0.2699	0.2583
Echinococcus granulosus	neuropeptide receptor	0.021	0.3459	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0493	0.8189
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0063	0.0603	0.1742
Entamoeba histolytica	cysteine protease, putative	0.0057	0.0493	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0057	0.0493	0.1426
Brugia malayi	Cathepsin L-like precursor	0.0057	0.0493	0.0493
Toxoplasma gondii	cathepsin B	0.0063	0.0603	1
Echinococcus multilocularis	cysteine protease	0.0057	0.0493	0.1426
Trypanosoma cruzi	cysteine peptidase, putative	0.0057	0.0493	0.1828
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0063	0.0603	1
Schistosoma mansoni	neuropeptide receptor	0.021	0.3459	1
Onchocerca volvulus		0.0175	0.2793	0.9973
Echinococcus granulosus	cathepsin l1	0.004	0.0157	0.0454
Onchocerca volvulus		0.0176	0.28	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0171	0.2699	1
Onchocerca volvulus		0.0057	0.0493	0.1273
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0493	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0493	0.8189
Echinococcus multilocularis	cathepsin L cysteine protease	0.0057	0.0493	0.1426
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0493	0.8189
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0057	0.0493	0.0342
Onchocerca volvulus		0.0057	0.0493	0.1273
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0493	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.004	0.0157	0.2606
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.0493	0.8189
Brugia malayi	Cathepsin L-like precursor	0.0057	0.0493	0.0493
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0057	0.0493	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.0493	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.004	0.0157	0.2606
Schistosoma mansoni	cathepsin F (C01 family)	0.004	0.0157	0.0454
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0171	0.2699	0.7804
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0493	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0493	0.8189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.0493	0.8189
Schistosoma mansoni	cathepsin F (C01 family)	0.0057	0.0493	0.1426
Loa Loa (eye worm)	ctsf protein	0.0057	0.0493	0.0342
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0063	0.0603	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.0493	0.8189
Brugia malayi	Cathepsin L-like precursor	0.004	0.0157	0.0157
Brugia malayi	Cathepsin L-like precursor	0.0057	0.0493	0.0493
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0493	0.8189
Giardia lamblia	Cathepsin B precursor	0.0063	0.0603	0.5
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.004	0.0157	0.0582
Echinococcus multilocularis	cathepsin b	0.0171	0.2699	0.7804
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.0493	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0493	0.8189
Onchocerca volvulus		0.0057	0.0493	0.1273
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.0493	0.8189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.0493	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0493	0.8189
Schistosoma mansoni	cathepsin F (C01 family)	0.0057	0.0493	0.1426
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0057	0.0493	0.8189
Onchocerca volvulus		0.0057	0.0493	0.1273
Loa Loa (eye worm)	cathepsin B	0.0063	0.0603	0.0453
Loa Loa (eye worm)	cysteine protease	0.0057	0.0493	0.0342
Brugia malayi	cathepsin B-like cysteine proteinase	0.0171	0.2699	0.2699
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.0493	0.8189
Echinococcus multilocularis	neuropeptide receptor	0.021	0.3459	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.0493	0.8189
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0063	0.0603	0.2232
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0493	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.0493	0.8189
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0057	0.0493	0.1426
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0057	0.0493	0.0342
Brugia malayi	cathepsin L-like precursor	0.004	0.0157	0.0157
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.0493	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.0493	0.8189
Brugia malayi	Cathepsin L-like precursor	0.0057	0.0493	0.0493
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0057	0.0493	0.1426
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.0493	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.0493	0.8189
Echinococcus multilocularis	cysteine protease	0.0057	0.0493	0.1426
Trypanosoma cruzi	cruzipain precursor, putative	0.0057	0.0493	0.1828
Brugia malayi	Cathepsin L-like cysteine proteinase	0.004	0.0157	0.0157
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0493	0.8189
Onchocerca volvulus	Cathepsin F homolog	0.0057	0.0493	0.1273
Echinococcus granulosus	rho-associated protein kinase 1	0.0176	0.28	0.8094
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.0493	0.8189
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0057	0.0493	0.1426
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0493	0.8189
Brugia malayi	Papain family cysteine protease containing protein	0.0057	0.0493	0.0493
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.0493	0.8189
Echinococcus multilocularis	G protein coupled receptor 139	0.021	0.3459	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 67 nM	Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay	ChEMBL.	23416002

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: CHEMBL2333892

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 1735343