TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 563.915 | Formula: C24H20ClF4N8O2-
H donors: 2 H acceptors: 4 LogP: 3.94 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CN(Cc1nccn1c1ccc(c(c1)F)NC(=O)c1cc(nn1c1ccc2c(c1)c(N)no2)C(F)(F)F)C.[Cl-]
InChi: 1S/C24H20F4N8O2.ClH/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19;/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37);1H/p-1
InChiKey: CASCTHHMARGRLB-UHFFFAOYSA-M

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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Brugia malayi	proteasome subunit beta type 1	0.0064	0.0678	0.0678
Echinococcus granulosus	glycoprotein Antigen 5	0.0123	0.2318	1
Echinococcus multilocularis	glycoprotein Antigen 5	0.0123	0.2318	1
Brugia malayi	Trypsin family protein	0.0077	0.1027	0.1027
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1215	0.1215
Brugia malayi	Fibulin-1 precursor	0.0065	0.0686	0.0686
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0083	0.1197	0.1197
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0077	0.1027	0.0374
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0077	0.1027	0.0374
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0123	0.2318	0.1759
Toxoplasma gondii	PAN domain-containing protein	0.0373	0.9372	1
Onchocerca volvulus		0.0077	0.1027	0.1027
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0686	0.0686
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0083	0.1197	0.9669
Brugia malayi	Kringle domain containing protein	0.0083	0.1215	0.1215
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0083	0.1197	1
Echinococcus multilocularis	fibrillin 1	0.0065	0.0686	0.0045
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0083	0.1197	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	0.1027	0.0374
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0077	0.1027	0.2127
Echinococcus multilocularis	laminin	0.0065	0.0686	0.0045
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.0083	0.1197	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	0.1027	0.0374
Echinococcus granulosus	Tolloid protein 1	0.0065	0.0686	0.0045
Leishmania major	hypothetical protein, conserved	0.0083	0.1215	1
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0083	0.1197	1
Loa Loa (eye worm)	hypothetical protein	0.0396	1	1
Schistosoma mansoni	hypothetical protein	0.0077	0.1027	0.0374
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0077	0.1027	0.0374
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0083	0.1197	1
Echinococcus multilocularis	enteropeptidase	0.0123	0.2318	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	0.1027	0.0374
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0074	0.0958	0.1707
Echinococcus granulosus	proteasome prosome macropain	0.0083	0.1197	0.3164
Onchocerca volvulus		0.0077	0.1027	0.1027
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	0.1027	0.0374
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0065	0.0686	0.0686
Toxoplasma gondii	kringle domain-containing protein	0.0083	0.1215	0.1296
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0686	0.0686
Loa Loa (eye worm)	TK/ROR protein kinase	0.0083	0.1215	0.1215
Brugia malayi	hypothetical protein	0.0077	0.1027	0.1027
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0083	0.1197	1
Brugia malayi	Protein kinase domain containing protein	0.0083	0.1215	0.1215
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1027	0.1027
Toxoplasma gondii	proteasome subunit beta type, putative	0.0083	0.1197	0.1277
Echinococcus granulosus	Mastin	0.0123	0.2318	1
Schistosoma mansoni	hypothetical protein	0.0083	0.1215	0.0576
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1027	0.1027
Onchocerca volvulus		0.0396	1	1
Toxoplasma gondii	PAN domain-containing protein	0.0373	0.9372	1
Toxoplasma gondii	proteasome subunit beta type 1, putative	0.0064	0.0678	0.0724
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	0.1027	0.0374
Echinococcus granulosus	laminin	0.0065	0.0686	0.0045
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	0.1027	0.0374
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0686	0.0686
Onchocerca volvulus		0.0077	0.1027	0.1027
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	0.1027	0.0374
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0396	1	1
Echinococcus granulosus	tissue type plasminogen activator	0.0083	0.1215	0.3272
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1027	0.1027
Brugia malayi	Proteasome A-type and B-type family protein	0.0083	0.1197	0.1197
Brugia malayi	Trypsin family protein	0.0077	0.1027	0.1027
Loa Loa (eye worm)	trypsin family protein	0.0077	0.1027	0.1027
Echinococcus granulosus	transmembrane protease serine 3	0.0077	0.1027	0.2127
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0077	0.1027	0.2127
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0065	0.0686	0.0008
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0077	0.1027	0.2127
Loa Loa (eye worm)	hypothetical protein	0.0396	1	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1027	0.1027
Onchocerca volvulus	Arrow homolog	0.0065	0.0686	0.0686
Brugia malayi	Trypsin family protein	0.0077	0.1027	0.1027
Brugia malayi	Trypsin-like protease protein 5	0.0077	0.1027	0.1027
Echinococcus multilocularis	transmembrane protease serine 3	0.0077	0.1027	0.2127
Onchocerca volvulus		0.0077	0.1027	0.1027
Echinococcus granulosus	enteropeptidase	0.0123	0.2318	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	0.1027	0.0374
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0396	1	1
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0077	0.1027	0.1027
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0065	0.0686	0.0686
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	0.1027	0.0374
Echinococcus multilocularis	tissue type plasminogen activator	0.0083	0.1215	0.3272
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0065	0.0686	0.0732
Plasmodium falciparum	cysteine repeat modular protein 1	0.0083	0.1215	1
Loa Loa (eye worm)	proteasome subunit beta type 1	0.0064	0.0678	0.0678
Echinococcus multilocularis	Mastin	0.0123	0.2318	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	0.1027	0.0374
Leishmania major	proteasome beta 5 subunit, putative	0.0083	0.1197	0.9669
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0686	0.0686
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0074	0.0958	0.1707
Mycobacterium ulcerans	proteasome PrcB	0.0083	0.1197	1
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0077	0.1027	0.2127
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0686	0.0686
Onchocerca volvulus		0.0083	0.1215	0.1215
Brugia malayi	Calcium binding EGF domain containing protein	0.0065	0.0686	0.0686
Schistosoma mansoni	hypothetical protein	0.0077	0.1027	0.0374
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0077	0.1027	0.0374
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0065	0.0686	0.0686
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0065	0.0686	0.0732
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0083	0.1197	0.3164
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0083	0.1197	0.0556
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0083	0.1215	1
Onchocerca volvulus		0.0319	0.7845	0.7845
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0083	0.1197	0.9669
Trypanosoma cruzi	hypothetical protein, conserved	0.0083	0.1215	1
Schistosoma mansoni	egf-like domain protein	0.0065	0.0686	0.0008
Echinococcus multilocularis	Tolloid protein 1	0.0065	0.0686	0.0045
Plasmodium falciparum	proteasome subunit beta type-5	0.0083	0.1197	0.9669
Schistosoma mansoni	cercarial elastase (S01 family)	0.0077	0.1027	0.0374
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0077	0.1027	0.0374
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0065	0.0686	0.0686
Onchocerca volvulus		0.0077	0.1027	0.1027
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1027	0.1027
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0083	0.1197	0.9669

Activities

Activity type	Activity value	Assay description	Source	Reference
2aPTT (functional)	= 6.1 uM	Activity in human plasma by aPTT assay	ChEMBL.	16682200
2aPTT (functional)	= 6.1 uM	Anticoagulant activity in human plasma measured as activated partial thromboplastin time	ChEMBL.	16870435
2PT (functional)	= 1.9 uM	Activity in rabbit plasma by PT assay	ChEMBL.	16682200
2PT (functional)	= 1.9 uM	Anticoagulant activity in rabbit plasma measured as prothrombin time	ChEMBL.	16870435
2PT (functional)	= 2.1 uM	Activity in human plasma by PT assay	ChEMBL.	16682200
2PT (functional)	= 2.1 uM	Anticoagulant activity in human plasma measured as prothrombin time	ChEMBL.	16870435
Activity (functional)	= 1.9 uM	Anticoagulant activity in human plasma assessed as concentration required to double prothrombin time	ChEMBL.	17588746
aPTT (functional)	= 6.1 uM	Activated partial thromboplastin time was determined in the human plasma	ChEMBL.	15771420
Binding (ADMET)	= 90.5 %	Binding affinity of the compound against human plasma protein was determined	ChEMBL.	15771420
Binding (ADMET)	= 93.4 %	Binding affinity of compound was determined against rabbit plasma protein	ChEMBL.	15771420
Cl (ADMET)	= 1.1 l hr-1 kg-1	Clearance of the compound in dogs upon 0.4 mg/kg intravenous administration	ChEMBL.	15771420
CL (ADMET)	= 1.1 L/hr.Kg	Clearance in dog at 0.5 mg/kg, iv and 0.2 mg/kg, po	ChEMBL.	16682200
CL (ADMET)	= 1.1 L/hr.Kg	Clearance in dog at 0.5 mg/kg, iv and 0.2 mg/kg, po	ChEMBL.	16870435
F (ADMET)	= 84 %	Oral bioavailability of compound was determined in dogs upon 0.2 mg/kg administration	ChEMBL.	15771420
F (ADMET)	= 84 %	Oral bioavailability in dog at 0.5 mg/kg, iv and 0.2 mg/kg, po	ChEMBL.	16682200
F (ADMET)	= 84 %	Bioavailability in dog at 0.5 mg/kg, iv and 0.2 mg/kg, po	ChEMBL.	16870435
IC50 (functional)	= 340 nM	Inhibition of thrombus formation in iv dosed rabbit arterio-venous shunt model	ChEMBL.	16682200
IC50 (functional)	= 340 nM	Inhibition of thrombus formation in iv dosed rabbit arterio-venous shunt model	ChEMBL.	16870435
ID50 (functional)	= 1.6 umol/kg/h	Inhibitory dose against thrombus formation in rabbit arterio-venous shunt thrombosis model upon intravenous administration	ChEMBL.	15771420
ID50 (functional)	= 1.6 umol/kg/hr	Inhibition of thrombus formation in iv dosed rabbit arterio-venous shunt model	ChEMBL.	16682200
ID50 (functional)	= 1.6 umol/kg/hr	Inhibition of thrombus formation in iv dosed rabbit arterio-venous shunt model	ChEMBL.	16870435
Ki (binding)	= 0.16 nM	Binding affinity determined against rabbit Coagulation factor Xa	ChEMBL.	15771420
Ki (binding)	= 0.19 nM	Binding affinity against human Coagulation factor Xa	ChEMBL.	15771420
Ki (binding)	= 0.19 nM	Binding affinity against blood clotting factor X	ChEMBL.	15771420
Ki (binding)	= 0.19 nM	Binding affinity to rabbit f10a	ChEMBL.	16682200
Ki (binding)	= 0.19 nM	Binding affinity to human f10a	ChEMBL.	16682200
Ki (binding)	= 0.19 nM	Binding affinity to human f10a	ChEMBL.	16870435
Ki (binding)	= 0.19 nM	Binding affinity to rabbit f10a	ChEMBL.	16870435
Ki (binding)	= 0.19 nM	Inhibition of human factor 10a	ChEMBL.	17588746
Ki (binding)	= 540 nM	Binding affinity against human thrombin	ChEMBL.	15771420
Ki (binding)	= 540 nM	Binding affinity to thrombin	ChEMBL.	16682200
Ki (binding)	= 540 nM	Binding affinity to human thrombin	ChEMBL.	16870435
Ki (binding)	= 600 nM	Binding affinity against human thrombin	ChEMBL.	15771420
Ki (binding)	> 2300 nM	Binding affinity determined against human kallikrein	ChEMBL.	15771420
Ki (binding)	= 8500 nM	Binding affinity against chymotrysin	ChEMBL.	15771420
Ki (binding)	= 8500 nM	Binding affinity to chymotrypsin	ChEMBL.	16682200
Ki (binding)	= 8500 nM	Binding affinity to human chymotrypsin	ChEMBL.	16870435
Ki (binding)	= 9000 nM	Binding affinity against human Coagulation factor IX	ChEMBL.	15771420
Ki (binding)	= 9000 nM	Binding affinity to f9a	ChEMBL.	16682200
Ki (binding)	= 9000 nM	Binding affinity to human f9a	ChEMBL.	16870435
Ki (binding)	> 10000 nM	Binding affinity determined against human trypsin	ChEMBL.	15771420
Ki (binding)	> 10000 nM	Binding affinity to trypsin	ChEMBL.	16682200
Ki (binding)	> 10000 nM	Binding affinity to human trypsin	ChEMBL.	16870435
Ki (binding)	> 12000 nM	Binding affinity determined against coagulation factor XI	ChEMBL.	15771420
Ki (binding)	> 13000 nM	Binding affinity determined against human urokinase	ChEMBL.	15771420
Ki (binding)	> 13000 nM	Binding affinity to urokinase	ChEMBL.	16682200
Ki (binding)	> 13000 nM	Binding affinity to human urokinase	ChEMBL.	16870435
Ki (binding)	> 15000 nM	Binding affinity against human plasmin	ChEMBL.	15771420
Ki (binding)	> 15000 nM	Binding affinity against coagulation factor VIIa	ChEMBL.	15771420
Ki (binding)	> 15000 nM	Binding affinity to plasmin	ChEMBL.	16682200
Ki (binding)	> 15000 nM	Binding affinity to f7a	ChEMBL.	16682200
Ki (binding)	> 15000 nM	Binding affinity to human plasmin	ChEMBL.	16870435
Ki (binding)	= 19700 nM	Binding affinity determined against human activated protein C	ChEMBL.	15771420
Ki (binding)	= 19700 nM	Binding affinity to aPC	ChEMBL.	16682200
Ki (binding)	= 19700 nM	Binding affinity to human activated protein C	ChEMBL.	16870435
Ki (binding)	> 33000 nM	Binding affinity determined against tissue plasminogen activator	ChEMBL.	15771420
Ki (binding)	> 33000 nM	Binding affinity to tPA	ChEMBL.	16682200
Ki (binding)	> 33000 nM	Binding affinity to human tPA	ChEMBL.	16870435
Papp (ADMET)	= 5.6 ucm/s	Apparent permeability in Caco2 cells	ChEMBL.	16682200
Papp (ADMET)	= 5.6 ucm/s	Apparent permeability in Caco2 cells	ChEMBL.	16870435
Permeability (functional)	= 0.00000556 cm s-1	Apparent permeability of the compound was determined in Caco-2 (dog carcinoma) cells	ChEMBL.	15771420
Permeability (functional)	= 5.56 cm s-1	Apparent cell permeability of the compound was determined in Caco-2 cell line	ChEMBL.	15771420
PPB (ADMET)	= 93 %	Protein binding in rabbit	ChEMBL.	16682200
PPB (ADMET)	= 93 %	Protein binding in rabbit plasma	ChEMBL.	16870435
T1/2 (ADMET)	= 3.4 hr	Half life of the compound in dogs upon 0.4 mg/kg intravenous administration	ChEMBL.	15771420
T1/2 (ADMET)	= 3.4 hr	Half life in dog at 0.5 mg/kg, iv and 0.2 mg/kg, po	ChEMBL.	16682200
T1/2 (ADMET)	= 3.4 hr	Half life in dog at 0.5 mg/kg, iv and 0.2 mg/kg, po	ChEMBL.	16870435
Vdss (ADMET)	= 5.3 l kg-1	Steady state volume of distribution in dogs upon 0.4 mg/kg intravenous administration	ChEMBL.	15771420
Vdss (ADMET)	= 5.3 L/Kg	Volume of distribution in dog at 0.5 mg/kg, iv and 0.2 mg/kg, po	ChEMBL.	16682200
Vdss (ADMET)	= 5.3 L/Kg	Volume of distribution in dog at 0.5 mg/kg, iv and 0.2 mg/kg, po	ChEMBL.	16870435

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: 396970

Bibliographic References

4 literature references were 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 312654