TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 586.693 | Formula: C30H36F2N4O4S
H donors: 3 H acceptors: 5 LogP: 4.76 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: FCCC1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1cnccc1N[C@@H](Cc1ccccc1)CO)Cc1ccc(cc1)F
InChi: 1S/C30H36F2N4O4S/c31-14-10-22-12-16-36(17-13-22)30(38)28(19-24-6-8-25(32)9-7-24)35-41(39,40)29-20-33-15-11-27(29)34-26(21-37)18-23-4-2-1-3-5-23/h1-9,11,15,20,22,26,28,35,37H,10,12-14,16-19,21H2,(H,33,34)/t26-,28-/m0/s1
InChiKey: SDAOUWYEKBIKRY-XCZPVHLTSA-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 II (thrombin)	Starlite/ChEMBL	References

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
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.015	0.5859	1
Trichomonas vaginalis	conserved hypothetical protein	0.0099	0.3225	1
Leishmania major	carbonic anhydrase-like protein	0.015	0.5859	0.5922
Echinococcus multilocularis	carbonic anhydrase II	0.015	0.5859	1
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.174	0.5393
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0056	0.1009	0.1722
Mycobacterium ulcerans	carbonic anhydrase	0.0228	0.9894	1
Echinococcus multilocularis	carbonic anhydrase	0.0056	0.1009	0.1722
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.015	0.5859	1
Schistosoma mansoni	carbonic anhydrase	0.0228	0.9894	1
Schistosoma mansoni	carbonic anhydrase-related	0.0056	0.1009	0.102
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0102	0.3398	0.58
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.007	0.174	0.5393
Entamoeba histolytica	carbonic anhydrase, putative	0.0228	0.9894	1
Leishmania major	monoglyceride lipase, putative	0.007	0.174	0.1758
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1009	0.1722
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1009	0.1722
Mycobacterium ulcerans	hypothetical protein	0.007	0.174	0.1758
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.174	0.5393
Schistosoma mansoni	carbonic anhydrase-related	0.0056	0.1009	0.102
Mycobacterium ulcerans	lysophospholipase	0.007	0.174	0.1758
Leishmania major	carbonic anhydrase family protein, putative	0.0228	0.9894	1
Trypanosoma cruzi	monoglyceride lipase, putative	0.007	0.174	0.2969
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0129	0.4813	0.4813
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0099	0.3225	0.3225
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.015	0.5859	0.5922
Plasmodium falciparum	lysophospholipase, putative	0.007	0.174	1
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0102	0.3398	0.58
Onchocerca volvulus		0.0036	0	0.5
Plasmodium vivax	PST-A protein	0.007	0.174	1
Plasmodium falciparum	lysophospholipase, putative	0.007	0.174	1
Echinococcus multilocularis	carbonic anhydrase	0.0056	0.1009	0.1722
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0056	0.1009	0.1722
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.007	0.174	0.5393
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0056	0.1009	0.1722
Trypanosoma brucei	monoglyceride lipase, putative	0.007	0.174	0.2969
Trypanosoma brucei	carbonic anhydrase-like protein	0.015	0.5859	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.015	0.5859	1
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0102	0.3398	0.58
Schistosoma mansoni	carbonic anhydrase-related	0.0056	0.1009	0.102
Schistosoma mansoni	carbonic anhydrase	0.0056	0.1009	0.102
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.007	0.174	0.1758
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1009	0.1722
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.015	0.5859	1
Schistosoma mansoni	hypothetical protein	0.0056	0.1009	0.102
Loa Loa (eye worm)	carbonic anhydrase 3	0.015	0.5859	1
Toxoplasma gondii	hypothetical protein	0.0056	0.1009	1
Echinococcus granulosus	carbonic anhydrase	0.0056	0.1009	0.1722
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.007	0.174	0.5393
Brugia malayi	amidase	0.0102	0.3398	0.58
Trichomonas vaginalis	conserved hypothetical protein	0.0099	0.3225	1
Trypanosoma brucei	monoglyceride lipase, putative	0.007	0.174	0.2969
Schistosoma mansoni	amidase	0.0102	0.3398	0.3435
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0056	0.1009	0.1722
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.0228	0.9894	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.007	0.174	0.5393
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.015	0.5859	0.5922
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0102	0.3398	0.58
Plasmodium falciparum	lysophospholipase, putative	0.007	0.174	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0056	0.1009	0.1722
Schistosoma mansoni	fatty-acid amide hydrolase	0.0102	0.3398	0.3435
Mycobacterium tuberculosis	Possible lysophospholipase	0.007	0.174	0.174
Echinococcus granulosus	carbonic anhydrase	0.0056	0.1009	0.1722
Onchocerca volvulus		0.0036	0	0.5
Echinococcus multilocularis	carbonic anhydrase	0.0056	0.1009	0.1722
Onchocerca volvulus		0.0036	0	0.5
Plasmodium falciparum	esterase, putative	0.007	0.174	1
Mycobacterium ulcerans	carbonic anhydrase	0.0099	0.3225	0.326
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.007	0.174	0.5393
Echinococcus granulosus	carbonic anhydrase	0.0056	0.1009	0.1722
Echinococcus granulosus	carbonic anhydrase II	0.015	0.5859	1
Loa Loa (eye worm)	hypothetical protein	0.0102	0.3398	0.58
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.015	0.5859	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.007	0.174	0.5393
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0056	0.1009	0.1722

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 11.7 uM	Activated partial thromboplastin time (APTT) was determined by the influence of the compound on doubling of a human clotting time assay	ChEMBL.	9934475
Activity (functional)	= 11.7 uM	Activated partial thromboplastin time (APTT) was determined by the influence of the compound on doubling of a human clotting time assay	ChEMBL.	9934475
AUC (ADMET)	= 9	Area under curve(carotid artery) was determined by the availability of the compound in blood	ChEMBL.	9934475
AUC (ADMET)	= 126	Area under curve(portal vein) was determined by the availability of the compound in blood	ChEMBL.	9934475
Ki (binding)	= 65 nM	In vitro binding affinity for human thrombin.	ChEMBL.	9934475
Ki (binding)	= 65 nM	In vitro binding affinity for human thrombin.	ChEMBL.	9934475

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: CHEMBL120388

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 208961