TDR Targets

Basic information

Technical information

TDR Targets ID: 1507689
Name: 4-methyl-6-[(3S)-piperidin-3-yl]oxy-2H-isoqui nolin-1-one
MW: 258.316 | Formula: C15H18N2O2
H donors: 2 H acceptors: 1 LogP: 1.35 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cc1c[nH]c(=O)c2c1cc(cc2)O[C@H]1CCCNC1
InChi: 1S/C15H18N2O2/c1-10-8-17-15(18)13-5-4-11(7-14(10)13)19-12-3-2-6-16-9-12/h4-5,7-8,12,16H,2-3,6,9H2,1H3,(H,17,18)/t12-/m0/s1
InChiKey: OEOGSEJIWYSSJE-LBPRGKRZSA-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

4-methyl-6-[[(3S)-3-piperidyl]oxy]-2H-isoquinolin-1-one
4-methyl-6-[[(3S)-3-piperidinyl]oxy]-2H-isoquinolin-1-one
4-methyl-6-[[(3S)-3-piperidyl]oxy]isocarbostyril

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 multilocularis	rho associated protein kinase	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
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
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 japonicum	IPR002219,Protein kinase C, phorbol ester/diacylglycerol binding,domain-containing	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 multilocularis	cathepsin L cysteine protease	0.0234	0.2563	0.3324
Echinococcus multilocularis	cysteine protease	0.0234	0.2563	0.3324
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0234	0.2563	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.2563	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0176	0.1178	0.4595
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0234	0.2563	0.3324
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.2563	1
Brugia malayi	Cathepsin L-like precursor	0.0234	0.2563	0.2563
Brugia malayi	Cathepsin L-like precursor	0.0234	0.2563	0.2563
Echinococcus multilocularis	rho associated protein kinase	0.0176	0.1174	0.1523
Leishmania major	cathepsin L-like protease	0.0234	0.2563	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0234	0.2563	1
Leishmania major	cathepsin L-like protease	0.0234	0.2563	1
Brugia malayi	Cathepsin L-like precursor	0.0161	0.0815	0.0815
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0234	0.2563	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0234	0.2563	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0234	0.2563	0.3324
Brugia malayi	cathepsin L-like precursor	0.0161	0.0815	0.0815
Onchocerca volvulus		0.0234	0.2563	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.045	0.771	1
Echinococcus granulosus	cathepsin l1	0.0234	0.2563	0.3324
Loa Loa (eye worm)	cathepsin B	0.0176	0.1178	0.0394
Entamoeba histolytica	cysteine proteinase, putative	0.0161	0.0815	0.3182
Onchocerca volvulus	Cathepsin F homolog	0.0234	0.2563	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.2563	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0234	0.2563	1
Brugia malayi	Cathepsin L-like precursor	0.0234	0.2563	0.2563
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.2563	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0234	0.2563	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0234	0.2563	1
Entamoeba histolytica	cysteine proteinase, putative	0.0234	0.2563	1
Echinococcus multilocularis	cysteine protease	0.0234	0.2563	0.3324
Leishmania major	cathepsin L-like protease	0.0234	0.2563	1
Loa Loa (eye worm)	hypothetical protein	0.0234	0.2563	0.1902
Leishmania major	cysteine peptidase A (CPA)	0.0234	0.2563	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0161	0.0815	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0234	0.2563	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0234	0.2563	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0176	0.1178	0.1527
Brugia malayi	cathepsin B-like cysteine proteinase	0.045	0.771	0.771
Leishmania major	cathepsin L-like protease	0.0234	0.2563	1
Toxoplasma gondii	cathepsin CPL	0.0234	0.2563	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0234	0.2563	0.3324
Leishmania major	cathepsin L-like protease	0.0234	0.2563	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0234	0.2563	0.3324
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0234	0.2563	1
Onchocerca volvulus		0.0234	0.2563	1
Echinococcus granulosus	cathepsin b	0.045	0.771	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0234	0.2563	1
Echinococcus granulosus	cathepsin b	0.045	0.771	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.045	0.771	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.2563	1
Loa Loa (eye worm)	ctsf protein	0.0234	0.2563	0.1902
Leishmania major	cathepsin L-like protease	0.0234	0.2563	1
Leishmania major	cathepsin L-like protease	0.0234	0.2563	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0234	0.2563	0.3324
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0234	0.2563	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0234	0.2563	0.3324
Schistosoma mansoni	cathepsin F (C01 family)	0.0161	0.0815	0.1058
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0176	0.1178	0.1527
Entamoeba histolytica	cysteine protease, putative	0.0234	0.2563	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0234	0.2563	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0234	0.2563	0.3324
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0234	0.2563	1
Giardia lamblia	Cathepsin B precursor	0.0176	0.1178	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.0234	0.2563	0.3324
Brugia malayi	Cathepsin L-like precursor	0.0234	0.2563	0.2563
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.045	0.771	1
Onchocerca volvulus		0.0234	0.2563	1
Entamoeba histolytica	cysteine proteinase, putative	0.0234	0.2563	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.2563	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0234	0.2563	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.2563	1
Plasmodium vivax	vivapain-2	0.0234	0.2563	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.2563	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0176	0.1178	0.4595
Onchocerca volvulus		0.0234	0.2563	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.045	0.771	1
Echinococcus granulosus	cathepsin l1	0.0161	0.0815	0.1058
Trypanosoma cruzi	cysteine peptidase, putative	0.0234	0.2563	0.3324
Schistosoma mansoni	serine/threonine protein kinase	0.0176	0.1174	0.1523
Schistosoma mansoni	cathepsin F (C01 family)	0.0234	0.2563	0.3324
Leishmania major	cathepsin L-like protease	0.0234	0.2563	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.2563	1
Brugia malayi	Cathepsin L-like precursor	0.0234	0.2563	0.2563
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.2563	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0234	0.2563	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0234	0.2563	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0234	0.2563	0.1902
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0234	0.2563	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0234	0.2563	0.1902
Brugia malayi	Cathepsin L-like precursor	0.0234	0.2563	0.2563
Onchocerca volvulus		0.0175	0.1165	0.2003
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.2563	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.2563	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0234	0.2563	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0234	0.2563	1
Echinococcus granulosus	rho-associated protein kinase 1	0.0176	0.1174	0.1523
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0234	0.2563	1
Onchocerca volvulus	Cathepsin L homolog	0.0234	0.2563	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0234	0.2563	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0234	0.2563	0.3324
Giardia lamblia	Cathepsin B precursor	0.0176	0.1178	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0234	0.2563	0.3324
Echinococcus multilocularis	cathepsin b	0.045	0.771	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.2563	1
Onchocerca volvulus		0.0234	0.2563	1
Onchocerca volvulus		0.0176	0.1174	0.2054
Onchocerca volvulus		0.0234	0.2563	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0234	0.2563	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.2563	1
Plasmodium vivax	vivapain-2	0.0234	0.2563	1
Giardia lamblia	Cathepsin B precursor	0.0176	0.1178	0.5
Loa Loa (eye worm)	fibroinase	0.0234	0.2563	0.1902
Onchocerca volvulus	Cathepsin L homolog	0.0234	0.2563	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0161	0.0815	0.1058
Onchocerca volvulus		0.0234	0.2563	1
Echinococcus multilocularis	cathepsin b	0.045	0.771	1
Brugia malayi	Cathepsin L-like precursor	0.0161	0.0815	0.0815
Brugia malayi	Papain family cysteine protease containing protein	0.0234	0.2563	0.2563
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.045	0.771	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0234	0.2563	1
Loa Loa (eye worm)	cysteine protease	0.0234	0.2563	0.1902
Loa Loa (eye worm)	hypothetical protein	0.045	0.771	0.7507
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0234	0.2563	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0161	0.0815	0.0815
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0161	0.0815	0.3182

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.23	Inhibition of ROCK1 by IMAP assay	ChEMBL.	21251828

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: CHEMBL1667974

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 1507689