TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 584.042 | Formula: C28H31ClFN7O4
H donors: 3 H acceptors: 5 LogP: 2.56 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@@H](c1nc2c[nH]1)N1CC[C@H](N(C1=O)C)c1nccc(c1F)Cl
InChi: 1S/C28H31ClFN7O4/c1-15-5-4-6-22(37-12-10-21(36(2)28(37)40)24-23(30)18(29)9-11-31-24)25-32-14-20(34-25)17-8-7-16(33-27(39)41-3)13-19(17)35-26(15)38/h7-9,11,13-15,21-22H,4-6,10,12H2,1-3H3,(H,32,34)(H,33,39)(H,35,38)/t15-,21+,22+/m1/s1
InChiKey: XXZGTDCBOMGCAM-YDFBLROQSA-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	coagulation factor XI	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Toxoplasma gondii	PAN domain-containing 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
Neospora caninum	hypothetical 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
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971

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
Entamoeba histolytica	deoxycytidyl transferase, putative	0.002	0.0146	0.5
Plasmodium vivax	DNA repair protein REV1, putative	0.0006	0	0.5
Schistosoma mansoni	Smad4	0.0009	0.0025	0.0027
Toxoplasma gondii	microneme protein MIC17B	0.0023	0.0175	0.0476
Brugia malayi	MH2 domain containing protein	0.0009	0.0025	0.0199
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0146	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0146	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.008	0.55
Onchocerca volvulus		0.0023	0.0175	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0025	0.0199
Toxoplasma gondii	microneme protein, putative	0.0023	0.0175	0.0476
Trypanosoma brucei	unspecified product	0.002	0.0146	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.008	0.55
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0175	0.1374
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.002	0.0146	0.0128
Onchocerca volvulus		0.0023	0.0175	0.5
Onchocerca volvulus		0.0023	0.0175	0.5
Echinococcus multilocularis	dna polymerase kappa	0.002	0.0146	0.0121
Trypanosoma brucei	unspecified product	0.0014	0.008	0.55
Loa Loa (eye worm)	Smad1	0.0009	0.0025	0.0199
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.002	0.0146	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0146	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0146	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0175	0.1374
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0146	1
Brugia malayi	Smad1	0.0009	0.0025	0.0199
Toxoplasma gondii	microneme protein MIC4	0.0023	0.0175	0.0476
Onchocerca volvulus		0.0023	0.0175	0.5
Loa Loa (eye worm)	PAN domain-containing protein	0.0023	0.0175	0.1374
Brugia malayi	MH2 domain containing protein	0.0128	0.127	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0175	0.1374
Brugia malayi	PAN domain containing protein	0.0023	0.0175	0.1374
Schistosoma mansoni	terminal deoxycytidyl transferase	0.002	0.0146	0.0155
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.002	0.0146	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0146	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0146	1
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0146	0.115
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0146	1
Echinococcus multilocularis	geminin	0.0907	0.944	0.9438
Schistosoma mansoni	smad	0.0009	0.0025	0.0027
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0025	0.0027
Brugia malayi	PAN domain containing protein	0.0023	0.0175	0.1374
Echinococcus multilocularis	dna polymerase eta	0.002	0.0146	0.0121
Schistosoma mansoni	hypothetical protein	0.0907	0.944	1
Toxoplasma gondii	PAN domain-containing protein	0.0023	0.0175	0.0476
Brugia malayi	PAN domain containing protein	0.0023	0.0175	0.1374
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0175	0.1374
Trypanosoma cruzi	DNA polymerase eta, putative	0.002	0.0146	1
Brugia malayi	PAN domain containing protein	0.0023	0.0175	0.1374
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0146	1
Brugia malayi	PAN domain containing protein	0.0023	0.0175	0.1374
Toxoplasma gondii	PAN domain-containing protein	0.0023	0.0175	0.0476
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0146	1
Schistosoma mansoni	hypothetical protein	0.0907	0.944	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.002	0.0146	0.0121
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0146	1
Loa Loa (eye worm)	PAN domain-containing protein	0.0023	0.0175	0.1374
Mycobacterium tuberculosis	Conserved hypothetical protein	0.002	0.0146	0.5
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0146	0.115
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0023	0.0175	0.0476
Brugia malayi	PAN domain containing protein	0.0023	0.0175	0.1374
Plasmodium falciparum	DNA repair protein REV1, putative	0.0006	0	0.5
Onchocerca volvulus		0.0023	0.0175	0.5
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.002	0.0146	0.115
Onchocerca volvulus		0.0023	0.0175	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0175	0.1374
Loa Loa (eye worm)	PAN domain-containing protein	0.0023	0.0175	0.1374
Brugia malayi	PAN domain containing protein	0.0023	0.0175	0.1374
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0023	0.0175	0.0476
Leishmania major	DNA polymerase kappa, putative	0.002	0.0146	1
Echinococcus granulosus	dna polymerase eta	0.002	0.0146	0.0128
Onchocerca volvulus		0.0023	0.0175	0.5
Brugia malayi	MH1 domain containing protein	0.0009	0.0025	0.0199
Brugia malayi	PAN domain containing protein	0.0023	0.0175	0.1374
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0146	1
Loa Loa (eye worm)	PAN domain-containing protein	0.0023	0.0175	0.1374
Trypanosoma brucei	unspecified product	0.0014	0.008	0.55
Trichomonas vaginalis	DNA polymerase eta, putative	0.002	0.0146	0.5
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0025	0.0199
Loa Loa (eye worm)	MH2 domain-containing protein	0.0128	0.127	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0146	1
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0146	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0146	1
Brugia malayi	MH1 domain containing protein	0.0009	0.0025	0.0199
Brugia malayi	PAN domain containing protein	0.0023	0.0175	0.1374
Toxoplasma gondii	hypothetical protein	0.0023	0.0175	0.0476
Toxoplasma gondii	microneme protein MIC17C	0.0023	0.0175	0.0476
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0146	1
Echinococcus granulosus	geminin	0.0907	0.944	1
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0025	0.0027
Toxoplasma gondii	subtilisin SUB12	0.0023	0.0175	0.0476
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0146	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0146	0.115
Toxoplasma gondii	PAN domain-containing protein	0.0356	0.3667	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0128	0.127	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0146	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.002	0.0146	0.0155
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0025	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0175	0.1374
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0025	0.0027
Toxoplasma gondii	microneme protein MIC17A	0.0023	0.0175	0.0476
Brugia malayi	PAN domain containing protein	0.0023	0.0175	0.1374
Loa Loa (eye worm)	PAN domain-containing protein	0.0023	0.0175	0.1374
Brugia malayi	MH2 domain containing protein	0.0009	0.0025	0.0199
Onchocerca volvulus		0.0023	0.0175	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0175	0.1374
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.008	0.55
Toxoplasma gondii	PAN domain-containing protein	0.0356	0.3667	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0146	1
Onchocerca volvulus		0.0023	0.0175	0.5
Trypanosoma brucei	DNA polymerase eta, putative	0.002	0.0146	1
Onchocerca volvulus		0.0023	0.0175	0.5
Onchocerca volvulus		0.0023	0.0175	0.5
Toxoplasma gondii	PAN domain-containing protein	0.0023	0.0175	0.0476
Echinococcus granulosus	dna polymerase kappa	0.002	0.0146	0.0128
Toxoplasma gondii	hypothetical protein	0.0023	0.0175	0.0476
Giardia lamblia	DINP protein human, muc B family	0.002	0.0146	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.002	0.0146	1
Toxoplasma gondii	PAN domain-containing protein	0.0023	0.0175	0.0476
Schistosoma mansoni	DNA polymerase eta	0.002	0.0146	0.0155
Leishmania major	DNA polymerase eta, putative	0.002	0.0146	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 329.8 nM	BindingDB_Patents: In Vitro Assay. The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or thrombin, can be determined using a relevant purified serine protease, respectively, and an appropriate synthetic substrate. The rate of hydrolysis of the chromogenic or fluorogenic substrate by the relevant serine protease was measured both in the absence and presence of compounds of the present invention. Assays were conducted at room temperature or at 37Â° C. Hydrolysis of the substrate resulted in the release of pNA (para nitroaniline), which was monitored spectrophotometrically by measuring the increase in absorbance at 405 nm, or the release of AMC (amino methylcoumarin), which was monitored spectrofluorometrically by measuring the increase in emission at 460 nm with excitation at 380 nm. A decrease in the rate of absorbance or fluorescence change in the presence of inhibitor is indicative of enzyme inhibition.	ChEMBL.	No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1991248