TDR Targets

Basic information

Technical information

TDR Targets ID: 108217
Name: 2-[6-[2-(4-carbamimidoylphenyl)ethynyl]-1-oxo -3,4-dihydroisoquinolin-2-yl]acetic acid
MW: 347.367 | Formula: C20H17N3O3
H donors: 2 H acceptors: 3 LogP: 2 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CN1CCc2c(C1=O)ccc(c2)C#Cc1ccc(cc1)C(=N)N
InChi: 1S/C20H17N3O3/c21-19(22)15-6-3-13(4-7-15)1-2-14-5-8-17-16(11-14)9-10-23(20(17)26)12-18(24)25/h3-8,11H,9-10,12H2,(H3,21,22)(H,24,25)
InChiKey: VRDDPLTXVVJYHN-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

2-[6-[2-(4-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethanoic acid
2-[6-[2-(4-amidinophenyl)ethynyl]-1-keto-3,4-dihydroisoquinolin-2-yl]acetic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41)	Starlite/ChEMBL	References
Homo sapiens	integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61)		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	integrin alpha	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	Integrin beta-3 precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	ko:K06464 integrin beta 2, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	integrin alpha pat-2	Get druggable targets OG5_129341	All targets in OG5_129341
Brugia malayi	Integrin alpha pat-2 precursor	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma mansoni	integrin beta subunit	Get druggable targets OG5_127959	All targets in OG5_127959
Brugia malayi	Integrin beta pat-3 precursor	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing	Get druggable targets OG5_129341	All targets in OG5_129341
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129341	All targets in OG5_129341
Echinococcus multilocularis	integrin alpha 3	Get druggable targets OG5_129341	All targets in OG5_129341
Echinococcus granulosus	integrin alpha 3	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	ko:K06476 integrin alpha 2B, putative	Get druggable targets OG5_129341	All targets in OG5_129341
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129341	All targets in OG5_129341
Echinococcus granulosus	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	integrin beta-2	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus multilocularis	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	Integrin beta-PS precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959

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	integrin alpha 3	0.0142	0.2021	0.2977
Schistosoma mansoni	cathepsin F (C01 family)	0.012	0.1288	0.2707
Brugia malayi	Cathepsin L-like precursor	0.012	0.1288	0.1288
Echinococcus multilocularis	cysteine protease	0.012	0.1288	0.1875
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.012	0.1288	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.012	0.1288	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0731	0.0731
Entamoeba histolytica	cysteine proteinase, putative	0.012	0.1288	1
Schistosoma mansoni	integrin beta subunit	0.0223	0.4757	1
Schistosoma mansoni	integrin alpha-ps	0.0083	0.004	0.0083
Echinococcus granulosus	integrin beta 2	0.028	0.6695	1
Loa Loa (eye worm)	integrin alpha pat-2	0.0285	0.6845	0.6845
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.012	0.1288	1
Leishmania major	cathepsin L-like protease	0.012	0.1288	1
Loa Loa (eye worm)	integrin beta-2	0.0378	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.012	0.1288	0.4666
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0103	0.0731	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0163	0.276	0.5801
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.012	0.1288	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.012	0.1288	1
Leishmania major	cathepsin L-like protease	0.012	0.1288	1
Onchocerca volvulus	Cathepsin F homolog	0.012	0.1288	1
Entamoeba histolytica	cysteine protease, putative	0.012	0.1288	1
Leishmania major	cathepsin L-like protease	0.012	0.1288	1
Loa Loa (eye worm)	hypothetical protein	0.0145	0.2136	0.2136
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0103	0.0731	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.012	0.1288	1
Brugia malayi	eukaryotic initiation factor 4A	0.0103	0.0731	0.0731
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.012	0.1288	1
Echinococcus multilocularis	cysteine protease	0.012	0.1288	0.1875
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.012	0.1288	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.012	0.1288	1
Onchocerca volvulus		0.012	0.1288	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.012	0.1288	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.012	0.1288	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.012	0.1288	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.012	0.1288	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.012	0.1288	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.012	0.1288	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0103	0.0731	0.2648
Leishmania major	cathepsin L-like protease	0.012	0.1288	1
Echinococcus granulosus	cathepsin l1	0.012	0.1288	0.1923
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.012	0.1288	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0103	0.0731	0.5675
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0103	0.0731	0.5675
Leishmania major	cathepsin L-like protease	0.012	0.1288	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.012	0.1288	1
Brugia malayi	Cathepsin L-like precursor	0.012	0.1288	0.1288
Loa Loa (eye worm)	hypothetical protein	0.012	0.1288	0.1288
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0103	0.0731	0.1091
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.012	0.1288	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.012	0.1288	1
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0103	0.0731	0.1038
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0103	0.0731	0.1536
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.012	0.1288	0.1875
Brugia malayi	Cathepsin L-like precursor	0.012	0.1288	0.1288
Onchocerca volvulus		0.012	0.1288	1
Loa Loa (eye worm)	ctsf protein	0.012	0.1288	0.1288
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.012	0.1288	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.012	0.1288	0.1288
Plasmodium vivax	vivapain-2	0.012	0.1288	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.012	0.1288	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.012	0.1288	1
Loa Loa (eye worm)	hypothetical protein	0.0163	0.276	0.276
Onchocerca volvulus	Cathepsin L homolog	0.012	0.1288	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.012	0.1288	1
Onchocerca volvulus	Cathepsin L homolog	0.012	0.1288	1
Echinococcus granulosus	cathepsin b	0.0163	0.276	0.4122
Treponema pallidum	ATP-dependent RNA helicase	0.0103	0.0731	0.5
Brugia malayi	Cathepsin L-like precursor	0.012	0.1288	0.1288
Echinococcus multilocularis	cathepsin b	0.0163	0.276	0.4087
Echinococcus multilocularis	cathepsin L cysteine protease	0.012	0.1288	0.1875
Brugia malayi	Cathepsin L-like precursor	0.012	0.1288	0.1288
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0683	0.0683
Echinococcus granulosus	cathepsin b	0.0163	0.276	0.4122
Echinococcus multilocularis	integrin beta 2	0.028	0.6695	1
Schistosoma mansoni	integrin alpha	0.0185	0.3474	0.7303
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0103	0.0731	0.1038
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.012	0.1288	1
Loa Loa (eye worm)	hypothetical protein	0.014	0.1958	0.1958
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.012	0.1288	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.012	0.1288	1
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0103	0.0731	0.5675
Schistosoma mansoni	cathepsin F (C01 family)	0.012	0.1288	0.2707
Leishmania major	cathepsin L-like protease	0.012	0.1288	1
Brugia malayi	Integrin alpha pat-2 precursor	0.0185	0.3474	0.3474
Onchocerca volvulus		0.012	0.1288	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.012	0.1288	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.012	0.1288	1
Onchocerca volvulus		0.012	0.1288	1
Leishmania major	cathepsin L-like protease	0.012	0.1288	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.012	0.1288	0.1875
Trypanosoma cruzi	cysteine peptidase, putative	0.012	0.1288	0.4666
Echinococcus granulosus	integrin alpha ps	0.0083	0.004	0.0059
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.012	0.1288	1
Echinococcus multilocularis	cathepsin b	0.0163	0.276	0.4087
Entamoeba histolytica	cysteine proteinase, putative	0.012	0.1288	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.012	0.1288	1
Onchocerca volvulus		0.012	0.1288	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.012	0.1288	1
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0103	0.0731	0.1536
Leishmania major	cysteine peptidase A (CPA)	0.012	0.1288	1
Brugia malayi	Papain family cysteine protease containing protein	0.012	0.1288	0.1288
Trypanosoma cruzi	cysteine peptidase, putative	0.012	0.1288	0.4666
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0103	0.0731	0.1091
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0163	0.276	1
Plasmodium vivax	vivapain-2	0.012	0.1288	1
Toxoplasma gondii	cathepsin CPL	0.012	0.1288	1
Loa Loa (eye worm)	fibroinase	0.012	0.1288	0.1288
Trypanosoma cruzi	cruzipain precursor, putative	0.012	0.1288	0.4666
Echinococcus granulosus	integrin alpha 3	0.0142	0.2021	0.3019
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0163	0.276	0.5801
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.012	0.1288	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0103	0.0731	0.5675
Onchocerca volvulus		0.012	0.1288	1
Loa Loa (eye worm)	cysteine protease	0.012	0.1288	0.1288
Echinococcus granulosus	cathepsin L cysteine proteinase	0.012	0.1288	0.1923
Echinococcus multilocularis	cathepsin L cysteine protease	0.012	0.1288	0.1875
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.012	0.1288	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.012	0.1288	1
Leishmania major	cathepsin L-like protease	0.012	0.1288	1
Trypanosoma cruzi	cysteine peptidase, putative	0.012	0.1288	0.4666
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0163	0.276	0.5801
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.012	0.1288	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.012	0.1288	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.012	0.1288	0.1288
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0103	0.0731	0.2648
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.014	0.1958	0.1958
Brugia malayi	cathepsin B-like cysteine proteinase	0.0163	0.276	0.276
Onchocerca volvulus		0.012	0.1288	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.012	0.1288	0.1923
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.012	0.1288	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0103	0.0731	0.5675
Brugia malayi	Cathepsin L-like precursor	0.012	0.1288	0.1288
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.012	0.1288	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0163	0.276	0.5801
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.012	0.1288	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.033 uM	Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA	ChEMBL.	9207949
IC50 (binding)	= 0.033 uM	Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA	ChEMBL.	9207949
IC50 (functional)	= 0.52 uM	Ability to block Glyocoprotein IIb-IIIa was measured by inhibiting ADP induced human platelet aggregation (5 uM)	ChEMBL.	9207949
IC50 (functional)	= 0.52 uM	Ability to block Glyocoprotein IIb-IIIa was measured by inhibiting ADP induced human platelet aggregation (5 uM)	ChEMBL.	9207949

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	9207949

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: CHEMBL68183
PubChem: 9950151

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 108217