TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.956 | Formula: C23H22ClN3O4S
H donors: 3 H acceptors: 4 LogP: 3.37 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@H]1C[C@H]([C@H](C1)NC(=O)c1ccc(cc1)n1ccccc1=O)NC(=O)c1ccc(s1)Cl
InChi: 1S/C23H22ClN3O4S/c24-20-9-8-19(32-20)23(31)26-18-12-14(13-28)11-17(18)25-22(30)15-4-6-16(7-5-15)27-10-2-1-3-21(27)29/h1-10,14,17-18,28H,11-13H2,(H,25,30)(H,26,31)/t14-,17-,18+/m0/s1
InChiKey: LWARIAPUYJUPKK-JCGIZDLHSA-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	protease, serine, 3	Starlite/ChEMBL	References
Homo sapiens	kallikrein B, plasma (Fletcher factor) 1	Starlite/ChEMBL	References
Homo sapiens	protease, serine, 2 (trypsin 2)		References
Homo sapiens	protease, serine, 1 (trypsin 1)		References
Homo sapiens	coagulation factor VII (serum prothrombin conversion accelerator)	Starlite/ChEMBL	References
Homo sapiens	coagulation factor X	Starlite/ChEMBL	References
Homo sapiens	plasminogen activator, urokinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Toxoplasma gondii	PAN domain-containing protein	Get druggable targets OG5_134971	All targets in OG5_134971
Toxoplasma gondii	PAN domain-containing protein	Get druggable targets OG5_134971	All targets in OG5_134971
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 mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		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
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	cercarial elastase (S01 family)	protease, serine, 2 (trypsin 2)	247 aa	240 aa	25.8 %
Schistosoma mansoni	cercarial elastase (S01 family)	protease, serine, 3	261 aa	234 aa	25.2 %
Brugia malayi	Trypsin family protein	protease, serine, 1 (trypsin 1)	247 aa	287 aa	21.6 %
Echinococcus granulosus	Mastin	plasminogen activator, urokinase	414 aa	340 aa	24.4 %
Echinococcus granulosus	glycoprotein Antigen 5	coagulation factor VII (serum prothrombin conversion accelerator)	466 aa	384 aa	23.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.038	0.4318	0.9258
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0404	0.4664	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0343	0.3806	0.8159
Echinococcus multilocularis	Zinc finger, PHD finger	0.0074	0.0083	0.0083
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0358	0.4019	0.5759
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0074	0.0083	0.5
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0404	0.4664	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0404	0.4664	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0074	0.0083	0.0178
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0136	0.0941	1
Toxoplasma gondii	PAN domain-containing protein	0.0356	0.3995	1
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1455	0.2378
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0169	0.1399	0.3
Loa Loa (eye worm)	hypothetical protein	0.0358	0.4019	0.6567
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0074	0.0083	0.0178
Loa Loa (eye worm)	phosphatidylinositol 3	0.0509	0.612	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0136	0.0941	0.1349
Trypanosoma cruzi	hypothetical protein, conserved	0.0271	0.2808	0.6021
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0248	0.2489	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0074	0.0083	0.0262
Leishmania major	hypothetical protein, conserved	0.0296	0.3155	1
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0074	0.0083	0.0119
Brugia malayi	Trypsin family protein	0.0358	0.4019	0.8616
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0167	0.1363	0.2922
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0231	0.2258	0.2258
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0087	0.0254	0.1019
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0136	0.0941	0.2018
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0136	0.0941	0.2018
Loa Loa (eye worm)	hypothetical protein	0.0231	0.2258	0.3689
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0074	0.0083	0.0207
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0074	0.0083	0.0207
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0358	0.4019	0.5759
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0404	0.4664	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0571	0.6978	0.6978
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0404	0.4664	1
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0074	0.0083	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0358	0.4019	0.6567
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0571	0.6978	1
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0074	0.0083	0.0135
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0136	0.0941	0.2018
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0074	0.0083	0.0083
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0074	0.0083	0.0178
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0789	1	1
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0074	0.0083	0.088
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0074	0.0083	0.0083
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0074	0.0083	0.0083
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0074	0.0083	0.0178
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0074	0.0083	0.0262
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0074	0.0083	0.0178
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0404	0.4664	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0074	0.0083	0.0178
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.031	0.3348	0.7178
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0074	0.0083	0.0119
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0571	0.6978	0.6978
Onchocerca volvulus		0.0358	0.4019	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0231	0.2258	0.484
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0231	0.2258	0.2258
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0136	0.0941	0.2018
Entamoeba histolytica	hypothetical protein	0.0343	0.3806	0.8159
Toxoplasma gondii	PAN domain-containing protein	0.0356	0.3995	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.031	0.3348	0.7178
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0136	0.0941	0.2018
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0136	0.0941	0.2018
Loa Loa (eye worm)	phosphatidylinositol 3	0.0111	0.0595	0.0972
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0404	0.4664	1
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0074	0.0083	0.0178
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0111	0.0595	0.1276
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0136	0.0941	0.2018
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0074	0.0083	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 1.5 uM	Anticoagulant potency in human plasma assessed as concentration required to double prothrombin time	ChEMBL.	17643988
Ki (binding)		Inhibition of human thrombin	ChEMBL.	17643988
Ki (binding)		Inhibition of human factor 11a	ChEMBL.	17643988
Ki (binding)	0	Inhibition of human factor 11a	ChEMBL.	17643988
Ki (binding)	0	Inhibition of human thrombin	ChEMBL.	17643988
Ki (binding)	= 0.56 nM	Inhibition of human factor 10a	ChEMBL.	17643988
Ki (binding)	= 0.56 nM	Inhibition of human factor 10a	ChEMBL.	17643988
Ki (binding)	> 5000 nM	Inhibition of human trypsin	ChEMBL.	17643988
Ki (binding)	> 5000 nM	Inhibition of human trypsin	ChEMBL.	17643988
Ki (binding)	> 10800 nM	Inhibition of human plasma kallikrein	ChEMBL.	17643988
Ki (binding)	> 10800 nM	Inhibition of human plasma kallikrein	ChEMBL.	17643988
Ki (binding)	> 11000 nM	Inhibition of human factor 7a	ChEMBL.	17643988
Ki (binding)	> 11000 nM	Inhibition of human factor 7a	ChEMBL.	17643988
Ki (binding)	> 14000 nM	Inhibition of human urokinase	ChEMBL.	17643988
Ki (binding)	> 14000 nM	Inhibition of human urokinase	ChEMBL.	17643988
Ki (binding)	> 20000 nM	Inhibition of human chymotrypsin	ChEMBL.	17643988
Ki (binding)	> 21000 nM	Inhibition of human activated protein C	ChEMBL.	17643988
Ki (binding)	> 21000 nM	Inhibition of human tissue plasminogen activator	ChEMBL.	17643988
Ki (binding)	> 21000 nM	Inhibition of human activated protein C	ChEMBL.	17643988
Ki (binding)	> 21000 nM	Inhibition of human tissue plasminogen activator	ChEMBL.	17643988
Ki (binding)	> 22000 nM	Inhibition of human Plasmin	ChEMBL.	17643988
Ki (binding)	> 22000 nM	Inhibition of human Plasmin	ChEMBL.	17643988
Stabilty (ADMET)	= 100 %	Metabolic stability in human liver microsomes after 10 mins	ChEMBL.	17643988

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: CHEMBL237065

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 446148