TDR Targets

Basic information

Technical information

TDR Targets ID: 163137
Name: (3R)-2-(3-carbamimidoylbenzoyl)-N-[4-(2-sulfa moylphenyl)phenyl]-3,4-dihydro-1H-isoquinolin e-3-carboxamide
MW: 553.631 | Formula: C30H27N5O4S
H donors: 3 H acceptors: 4 LogP: 3 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: O=C([C@H]1Cc2ccccc2CN1C(=O)c1cccc(c1)C(=N)N)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChi: 1S/C30H27N5O4S/c31-28(32)21-8-5-9-22(16-21)30(37)35-18-23-7-2-1-6-20(23)17-26(35)29(36)34-24-14-12-19(13-15-24)25-10-3-4-11-27(25)40(33,38)39/h1-16,26H,17-18H2,(H3,31,32)(H,34,36)(H2,33,38,39)/t26-/m1/s1
InChiKey: GFNNYWHGGRIURL-AREMUKBSSA-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

(3R)-2-[(3-carbamimidoylphenyl)-oxomethyl]-N-[4-(2-sulfamoylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
(3R)-2-(3-carbamimidoylphenyl)carbonyl-N-[4-(2-sulfamoylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
(3R)-2-(3-amidinobenzoyl)-N-[4-(2-sulfamoylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	protease, serine, 1 (trypsin 1)	Starlite/ChEMBL	References
Homo sapiens	coagulation factor X	Starlite/ChEMBL	References
Homo sapiens	coagulation factor II (thrombin)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Brugia malayi	Trypsin family protein	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Trypsin family protein	protease, serine, 1 (trypsin 1)	247 aa	287 aa	21.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0124	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0028	0.047	0.047
Leishmania major	beta tubulin	0.0028	0.047	0.047
Echinococcus granulosus	Tubulin beta 2C chain	0.0028	0.047	0.047
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0124	1	1
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0124	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0028	0.047	0.047
Giardia lamblia	Beta tubulin	0.0028	0.047	0.5
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0124	1	1
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0124	1	1
Leishmania major	beta tubulin	0.0028	0.047	0.047
Leishmania major	beta tubulin	0.0028	0.047	0.047
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0124	1	1
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0124	1	1
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0124	1	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0028	0.047	0.047
Leishmania major	beta tubulin	0.0028	0.047	0.047
Echinococcus granulosus	Tubulin beta 2C chain	0.0028	0.047	0.047
Echinococcus multilocularis	beta tubulin	0.0028	0.047	0.047
Giardia lamblia	Beta tubulin	0.0028	0.047	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0028	0.047	0.047
Leishmania major	beta tubulin	0.0028	0.047	0.047
Leishmania major	beta tubulin	0.0028	0.047	0.047
Giardia lamblia	Beta tubulin	0.0028	0.047	0.5
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0124	1	1
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.0124	1	1
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0124	1	1
Echinococcus granulosus	beta tubulin	0.0028	0.047	0.047
Leishmania major	beta tubulin	0.0028	0.047	0.047
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0124	1	1
Leishmania major	beta tubulin	0.0028	0.047	0.047
Leishmania major	beta tubulin	0.0028	0.047	0.047
Onchocerca volvulus		0.012	0.9598	1
Leishmania major	beta tubulin	0.0028	0.047	0.047
Echinococcus multilocularis	beta tubulin	0.0028	0.047	0.047
Echinococcus granulosus	tubulin beta 4A class IVa	0.0028	0.047	0.047
Echinococcus granulosus	Tubulin beta 2C chain	0.0028	0.047	0.047
Leishmania major	beta tubulin	0.0028	0.047	0.047
Leishmania major	beta tubulin	0.0028	0.047	0.047
Echinococcus granulosus	Tubulin beta 2C chain	0.0028	0.047	0.047
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.012	0.9598	0.9578
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0124	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.012	0.9598	0.9578
Loa Loa (eye worm)	hypothetical protein	0.012	0.9598	0.9578
Leishmania major	beta tubulin	0.0028	0.047	0.047
Leishmania major	beta tubulin	0.0028	0.047	0.047
Leishmania major	beta tubulin	0.0028	0.047	0.047
Echinococcus granulosus	tubulin subunit beta	0.0028	0.047	0.047
Brugia malayi	Trypsin family protein	0.012	0.9598	0.9578
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0124	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0028	0.047	0.047
Leishmania major	beta tubulin	0.0028	0.047	0.047
Echinococcus multilocularis	Tubulin beta 2C chain	0.0028	0.047	0.047
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0124	1	1
Leishmania major	beta tubulin	0.0028	0.047	0.047
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0124	1	1
Echinococcus granulosus	tubulin beta 1 chain	0.0028	0.047	0.047
Echinococcus granulosus	Tubulin beta 2C chain	0.0028	0.047	0.047
Echinococcus multilocularis	tubulin subunit beta	0.0028	0.047	0.047
Loa Loa (eye worm)	hypothetical protein	0.012	0.9598	0.9578
Echinococcus granulosus	beta tubulin	0.0028	0.047	0.047
Leishmania major	beta tubulin	0.0028	0.047	0.047
Echinococcus multilocularis	tubulin beta 1 chain	0.0028	0.047	0.047

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.0187 uM	In vitro inhibition of human coagulation factor Xa.	ChEMBL.	11677132
IC50 (binding)	= 0.0187 uM	In vitro inhibition of human coagulation factor Xa.	ChEMBL.	11677132
IC50 (binding)	= 4.39 uM	In vitro inhibition of human trypsin.	ChEMBL.	11677132
IC50 (binding)	= 4.39 uM	In vitro inhibition of human trypsin.	ChEMBL.	11677132
IC50 (binding)	> 10 uM	In vitro inhibition of human thrombin.	ChEMBL.	11677132
IC50 (binding)	> 10 uM	In vitro inhibition of human thrombin.	ChEMBL.	11677132

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: CHEMBL317391
PubChem: 10347610

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 163137