TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 307.39 | Formula: C19H21N3O
H donors: 2 H acceptors: 1 LogP: 3.05 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)CCNCc1ccc2c(c1)ccnc2N
InChi: 1S/C19H21N3O/c1-23-17-5-2-14(3-6-17)8-10-21-13-15-4-7-18-16(12-15)9-11-22-19(18)20/h2-7,9,11-12,21H,8,10,13H2,1H3,(H2,20,22)
InChiKey: JTDVQNNRBCWZHD-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	Rho-associated, coiled-coil containing protein kinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	rho-associated protein kinase 1	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
Onchocerca volvulus		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
Schistosoma mansoni	serine/threonine 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	IPR002219,Protein kinase C, phorbol ester/diacylglycerol binding,domain-containing	Get druggable targets OG5_131020	All targets in OG5_131020
Echinococcus multilocularis	rho associated protein kinase	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
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.0435	0.3201
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0102	0.1359	1
Onchocerca volvulus		0.0055	0.0435	0.1118
Brugia malayi	Cathepsin L-like precursor	0.0055	0.0435	0.0435
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.0435	0.3201
Loa Loa (eye worm)	cathepsin B	0.0102	0.1359	0.1238
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.0435	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.0435	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.0435	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.0435	0.3201
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0102	0.1359	1
Brugia malayi	Cathepsin L-like precursor	0.0039	0.0138	0.0138
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.0435	0.3201
Schistosoma mansoni	cathepsin F (C01 family)	0.0055	0.0435	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.0435	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.0435	0.3201
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0055	0.0435	0.0301
Trypanosoma cruzi	cysteine peptidase, putative	0.0055	0.0435	0.086
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0102	0.1359	0.2688
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.0435	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.0435	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.0435	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.0435	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.0435	0.3201
Echinococcus granulosus	cathepsin b	0.0292	0.5058	1
Brugia malayi	Papain family cysteine protease containing protein	0.0055	0.0435	0.0435
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.0435	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0292	0.5058	1
Brugia malayi	Cathepsin L-like precursor	0.0055	0.0435	0.0435
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.0435	0.3201
Onchocerca volvulus	Cathepsin F homolog	0.0055	0.0435	0.1118
Echinococcus multilocularis	cysteine protease	0.0055	0.0435	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.0435	0.3201
Loa Loa (eye worm)	ctsf protein	0.0055	0.0435	0.0301
Onchocerca volvulus	Cathepsin L homolog	0.0055	0.0435	0.1118
Trypanosoma cruzi	cysteine peptidase, putative	0.0055	0.0435	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.0435	0.3201
Loa Loa (eye worm)	fibroinase	0.0055	0.0435	0.0301
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.0435	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0055	0.0435	0.0435
Plasmodium vivax	vivapain-2	0.0055	0.0435	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0292	0.5058	0.5058
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0055	0.0435	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.0435	0.3201
Plasmodium vivax	vivapain-2	0.0055	0.0435	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.0435	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0292	0.5058	1
Giardia lamblia	Cathepsin B precursor	0.0102	0.1359	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0055	0.0435	0.086
Echinococcus multilocularis	cathepsin L cysteine protease	0.0055	0.0435	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0138	0.1018
Brugia malayi	Cathepsin L-like precursor	0.0055	0.0435	0.0435
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.0435	0.3201
Echinococcus granulosus	cathepsin l1	0.0055	0.0435	0.086
Schistosoma mansoni	cathepsin F (C01 family)	0.0055	0.0435	0.086
Echinococcus granulosus	rho-associated protein kinase 1	0.0176	0.2793	0.5522
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0435	0.0301
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.0435	0.3201
Entamoeba histolytica	cysteine proteinase, putative	0.0039	0.0138	0.3182
Echinococcus multilocularis	cathepsin L cysteine protease	0.0055	0.0435	0.086
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0055	0.0435	0.086
Echinococcus multilocularis	rho associated protein kinase	0.0176	0.2793	0.5522
Onchocerca volvulus		0.0055	0.0435	0.1118
Trypanosoma cruzi	cruzipain precursor, putative	0.0055	0.0435	0.086
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0292	0.5058	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0039	0.0138	0.0274
Schistosoma mansoni	serine/threonine protein kinase	0.0176	0.2793	0.5522
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0055	0.0435	1
Onchocerca volvulus		0.0055	0.0435	0.1118
Trypanosoma cruzi	cysteine peptidase, putative	0.0055	0.0435	0.086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.0435	0.3201
Onchocerca volvulus		0.0175	0.2786	0.9973
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0102	0.1359	1
Toxoplasma gondii	cathepsin B	0.0102	0.1359	1
Entamoeba histolytica	cysteine protease, putative	0.0055	0.0435	1
Brugia malayi	Cathepsin L-like precursor	0.0055	0.0435	0.0435
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.0435	0.3201
Trypanosoma cruzi	cysteine peptidase, putative	0.0055	0.0435	0.086
Onchocerca volvulus	Cathepsin L homolog	0.0055	0.0435	0.1118
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.0435	0.3201
Schistosoma mansoni	cathepsin F (C01 family)	0.0039	0.0138	0.0274
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0055	0.0435	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0055	0.0435	0.3201
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0102	0.1359	0.2688
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.0546	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0292	0.5058	1
Entamoeba histolytica	cysteine proteinase, putative	0.0055	0.0435	1
Onchocerca volvulus		0.0055	0.0435	0.1118
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.0435	0.3201
Giardia lamblia	Cathepsin B precursor	0.0102	0.1359	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0055	0.0435	0.3201
Giardia lamblia	Cathepsin B precursor	0.0102	0.1359	0.5
Loa Loa (eye worm)	hypothetical protein	0.0292	0.5058	0.4988
Onchocerca volvulus		0.0055	0.0435	0.1118
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.0435	0.3201
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0292	0.5058	1
Onchocerca volvulus		0.0055	0.0435	0.1118
Echinococcus granulosus	cathepsin b	0.0292	0.5058	1
Brugia malayi	cathepsin L-like precursor	0.0039	0.0138	0.0138
Brugia malayi	Cathepsin L-like precursor	0.0055	0.0435	0.0435
Entamoeba histolytica	cysteine proteinase, putative	0.0055	0.0435	1
Loa Loa (eye worm)	cysteine protease	0.0055	0.0435	0.0301
Echinococcus multilocularis	cysteine protease	0.0055	0.0435	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0138	0.1018
Echinococcus multilocularis	cathepsin b	0.0292	0.5058	1
Echinococcus multilocularis	cathepsin b	0.0292	0.5058	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.0435	0.3201
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0055	0.0435	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0055	0.0435	0.3201
Onchocerca volvulus		0.0055	0.0435	0.1118
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.0435	0.3201
Onchocerca volvulus		0.0176	0.2793	1
Echinococcus granulosus	cathepsin l1	0.0039	0.0138	0.0274
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0039	0.0138	0.0138
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0055	0.0435	0.0301
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.0435	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0055	0.0435	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0055	0.0435	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0039	0.0138	0.0138
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0055	0.0435	0.086

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6	Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay	ChEMBL.	21145740

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: CHEMBL1643360

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 1461638