TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 616.767 | Formula: C30H37FN4O5S2
H donors: 3 H acceptors: 6 LogP: 5.02 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: FCCC1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1cc(CC(=O)O)cc2c1NCC(C2)(C)C)Cc1nc2c(s1)cccc2
InChi: 1S/C30H37FN4O5S2/c1-30(2)17-21-13-20(15-27(36)37)14-25(28(21)32-18-30)42(39,40)34-23(16-26-33-22-5-3-4-6-24(22)41-26)29(38)35-11-8-19(7-10-31)9-12-35/h3-6,13-14,19,23,32,34H,7-12,15-18H2,1-2H3,(H,36,37)/t23-/m0/s1
InChiKey: AKTWEWVDTIAMIV-QHCPKHFHSA-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
Echinococcus granulosus	transient receptor potential ion channel A	0.0091	0.4399	0.4073
Trypanosoma cruzi	transcription factor btf3, putative	0.0034	0.055	0.055
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.007	0.2989	0.2989
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0173	1	1
Echinococcus granulosus	short transient receptor potential channel 6	0.0062	0.2462	0.2023
Loa Loa (eye worm)	ICD-1 protein	0.0034	0.055	0.055
Entamoeba histolytica	cysteine proteinase, putative	0.0045	0.1292	0.3041
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.2989	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.007	0.2989	0.2581
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.2989	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0067	0.2786	0.9167
Loa Loa (eye worm)	cysteine protease	0.007	0.2989	0.2989
Echinococcus granulosus	cathepsin l cysteine peptidase	0.007	0.2989	0.2581
Leishmania major	cathepsin L-like protease	0.007	0.2989	1
Toxoplasma gondii	cathepsin B	0.0067	0.2786	0.9167
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.2989	1
Brugia malayi	Cathepsin L-like precursor	0.007	0.2989	0.2989
Entamoeba histolytica	cysteine protease, putative	0.0045	0.1292	0.3041
Trypanosoma cruzi	cysteine proteinase, putative	0.0045	0.1292	0.1292
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.2989	1
Leishmania major	cathepsin L-like protease	0.007	0.2989	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.1292	0.3041
Entamoeba histolytica	cysteine proteinase, putative	0.0044	0.1253	0.2883
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.007	0.2989	1
Echinococcus granulosus	cathepsin l1	0.0044	0.1253	0.0744
Schistosoma mansoni	cathepsin F (C01 family)	0.007	0.2989	0.2989
Brugia malayi	Papain family cysteine protease containing protein	0.0045	0.1292	0.1292
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.2989	1
Entamoeba histolytica	cysteine protease, putative	0.0045	0.1292	0.3041
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0045	0.1292	0.1292
Leishmania major	cysteine peptidase A (CPA)	0.007	0.2989	1
Entamoeba histolytica	cysteine proteinase, putative	0.007	0.2989	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.007	0.2989	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1253	0.1253
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0045	0.1292	0.3041
Giardia lamblia	Cathepsin B precursor	0.0067	0.2786	0.5
Echinococcus multilocularis	cysteine protease	0.007	0.2989	0.2581
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0067	0.2786	0.2786
Schistosoma mansoni	transient receptor potential channel 4	0.0094	0.4611	0.4611
Onchocerca volvulus		0.007	0.2989	1
Brugia malayi	Cathepsin L-like precursor	0.007	0.2989	0.2989
Giardia lamblia	Cathepsin B precursor	0.0067	0.2786	0.5
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1253	0.1253
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0173	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0044	0.1253	0.1253
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.2989	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.2989	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0045	0.1292	0.1292
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.2989	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0045	0.1292	0.0785
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0413	0.0413
Entamoeba histolytica	cysteine protease, putative	0.0045	0.1292	0.3041
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.2989	1
Echinococcus granulosus	cysteine protease	0.0045	0.1292	0.0785
Brugia malayi	Cathepsin L-like precursor	0.007	0.2989	0.2989
Brugia malayi	Papain family cysteine protease containing protein	0.007	0.2989	0.2989
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.2989	1
Echinococcus multilocularis	transient receptor potential gamma protein	0.0094	0.4611	0.4297
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0173	1	1
Loa Loa (eye worm)	cathepsin B	0.0067	0.2786	0.2786
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0173	1	1
Onchocerca volvulus	Cathepsin L homolog	0.007	0.2989	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.2989	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.225	0.225
Plasmodium vivax	vivapain-1	0.0045	0.1292	0.4322
Echinococcus multilocularis	cathepsin b	0.0173	1	1
Brugia malayi	cathepsin L-like precursor	0.0044	0.1253	0.1253
Brugia malayi	Cathepsin L-like precursor	0.007	0.2989	0.2989
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0067	0.2786	0.9167
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.2989	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1253	0.1253
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0045	0.1292	0.1292
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.1292	0.3041
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.2989	1
Entamoeba histolytica	cysteine proteinase, putative	0.0045	0.1292	0.3041
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.2989	1
Echinococcus multilocularis	cathepsin L	0.0045	0.1292	0.0785
Brugia malayi	Cathepsin L-like precursor	0.007	0.2989	0.2989
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.2989	1
Brugia malayi	Cathepsin L-like precursor	0.0044	0.1253	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0173	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.2989	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.2989	1
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.2989	0.2989
Entamoeba histolytica	cysteine proteinase, putative	0.007	0.2989	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.2989	1
Brugia malayi	Papain family cysteine protease containing protein	0.0045	0.1292	0.1292
Onchocerca volvulus	Cathepsin F homolog	0.007	0.2989	1
Plasmodium vivax	basic transcription factor 3b, putative	0.0034	0.055	0.1841
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.2989	1
Echinococcus granulosus	transient receptor potential gamma protein	0.0094	0.4611	0.4297
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0045	0.1292	0.1292
Schistosoma mansoni	cathepsin F (C01 family)	0.0044	0.1253	0.1253
Loa Loa (eye worm)	ctsf protein	0.007	0.2989	0.2989
Echinococcus multilocularis	cysteine protease	0.007	0.2989	0.2581
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	0.1292	0.1292
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.007	0.2989	0.2989
Onchocerca volvulus		0.007	0.2989	1
Loa Loa (eye worm)	fibroinase	0.007	0.2989	0.2989
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.2989	1
Plasmodium vivax	vivapain-3	0.0045	0.1292	0.4322
Onchocerca volvulus		0.007	0.2989	1
Loa Loa (eye worm)	hypothetical protein	0.0094	0.4611	0.4611
Entamoeba histolytica	cysteine protease, putative	0.0045	0.1292	0.3041
Entamoeba histolytica	cysteine protease, putative	0.0045	0.1292	0.3041
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.007	0.2989	1
Plasmodium vivax	unspecified product	0.0045	0.1292	0.4322
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.2989	1
Schistosoma mansoni	transient receptor potential channel	0.0062	0.2462	0.2462
Brugia malayi	Cathepsin L-like precursor	0.007	0.2989	0.2989
Echinococcus granulosus	cathepsin l1	0.007	0.2989	0.2581
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.1253	0.2883
Onchocerca volvulus		0.007	0.2989	1
Brugia malayi	Transient-receptor-potential like protein	0.0035	0.0625	0.0625
Entamoeba histolytica	cysteine protease, putative	0.007	0.2989	1
Entamoeba histolytica	cysteine protease, putative	0.0045	0.1292	0.3041
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0045	0.1292	0.1292
Schistosoma mansoni	transcription factor btf3	0.0034	0.055	0.055
Trypanosoma cruzi	transcription factor btf3, putative	0.0034	0.055	0.055
Echinococcus multilocularis	TRP (transient receptor potential) channel	0.0035	0.0625	0.0079
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0173	1	1
Leishmania major	cathepsin L-like protease	0.007	0.2989	1
Leishmania major	cathepsin L-like protease	0.007	0.2989	1
Entamoeba histolytica	cysteine protease, putative	0.0045	0.1292	0.3041
Echinococcus granulosus	cathepsin b	0.0173	1	1
Schistosoma mansoni	transient receptor potential channel	0.0094	0.4611	0.4611
Entamoeba histolytica	cysteine protease, putative	0.0045	0.1292	0.3041
Entamoeba histolytica	cysteine protease, putative	0.0045	0.1292	0.3041
Giardia lamblia	Cathepsin B precursor	0.0067	0.2786	0.5
Onchocerca volvulus		0.007	0.2989	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.2989	1
Onchocerca volvulus	Cathepsin L homolog	0.007	0.2989	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0044	0.1253	0.1253
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.2989	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0625	0.0625
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.2989	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.007	0.2989	1
Echinococcus granulosus	short transient receptor potential channel 6	0.0062	0.2462	0.2023
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.2989	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.2989	1
Leishmania major	cathepsin L-like protease	0.007	0.2989	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.2989	1
Entamoeba histolytica	cysteine proteinase, putative	0.0045	0.1292	0.3041
Trypanosoma cruzi	cruzipain precursor, putative	0.007	0.2989	0.2989
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.1292	0.3041
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.2989	1
Schistosoma mansoni	transient receptor potential channel	0.0062	0.2462	0.2462
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.2989	0.2989
Echinococcus multilocularis	cathepsin L cysteine protease	0.007	0.2989	0.2581
Leishmania major	cathepsin L-like protease	0.007	0.2989	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.2989	1
Entamoeba histolytica	cysteine protease, putative	0.0045	0.1292	0.3041
Echinococcus multilocularis	short transient receptor potential channel 6	0.0062	0.2462	0.2023
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.007	0.2989	0.2581
Echinococcus granulosus	TRP transient receptor potential channel	0.0035	0.0625	0.0079
Plasmodium vivax	vivapain-2	0.007	0.2989	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.1292	0.3041
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0067	0.2786	0.9167
Echinococcus multilocularis	cathepsin L cysteine protease	0.007	0.2989	0.2581
Entamoeba histolytica	cysteine proteinase 2	0.0045	0.1292	0.3041
Toxoplasma gondii	cathepsin CPL	0.007	0.2989	1
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.2989	0.2989
Entamoeba histolytica	cysteine proteinase 1, putative	0.0045	0.1292	0.3041
Entamoeba histolytica	cysteine protease, putative	0.0045	0.1292	0.3041
Echinococcus granulosus	cathepsin b	0.0173	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.2989	1
Plasmodium vivax	vivapain-2	0.007	0.2989	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.2989	1
Onchocerca volvulus		0.007	0.2989	1
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.2989	0.2989
Echinococcus granulosus	cathepsin L	0.0045	0.1292	0.0785
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.2989	1
Echinococcus multilocularis	cathepsin b	0.0173	1	1
Entamoeba histolytica	cysteine protease, putative	0.0045	0.1292	0.3041
Loa Loa (eye worm)	hypothetical protein	0.007	0.2989	0.2989
Echinococcus multilocularis	short transient receptor potential channel 6	0.0062	0.2462	0.2023
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.2989	1
Schistosoma mansoni	cathepsin F (C01 family)	0.007	0.2989	0.2989
Echinococcus granulosus	cathepsin L cysteine proteinase	0.007	0.2989	0.2581
Trypanosoma cruzi	cysteine protease, putative	0.0045	0.1292	0.1292
Entamoeba histolytica	cysteine proteinase, putative	0.0045	0.1292	0.3041
Echinococcus multilocularis	transient receptor potential ion channel A	0.0091	0.4399	0.4073
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0067	0.2786	0.2786
Brugia malayi	beta-NAC-like protein	0.0034	0.055	0.055
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.1253	0.2883
Onchocerca volvulus		0.007	0.2989	1
Leishmania major	cathepsin L-like protease	0.007	0.2989	1
Entamoeba histolytica	cysteine protease, putative	0.0045	0.1292	0.3041
Leishmania major	cathepsin L-like protease	0.007	0.2989	1
Brugia malayi	Cathepsin L-like precursor	0.0044	0.1253	0.1253
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.2989	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.007	0.2989	1

Activities

Activity type	Activity value	Assay description	Source	Reference
APTT (functional)	= 14.9 uM	Effectiveness to inhibit coagulation in plasma measured as activated partial thromboplastin time (APTT)	ChEMBL.	10915052
cLogP	= 4.25	Lipophilicity of the compound was determined	ChEMBL.	10915052
Ki (binding)	= 500 nM	Evaluated for the binding affinity against thrombin	ChEMBL.	10915052
Ki (binding)	= 500 nM	Evaluated for the binding affinity against thrombin	ChEMBL.	10915052

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: CHEMBL37454

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 56359