TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 666.187 | Formula: C33H36ClN5O6S
H donors: 3 H acceptors: 5 LogP: 5.2 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)Nc1ccc(c(c1)[C@H]1CCCN1C(=O)[C@@H](c1ccc(c(c1)OC)Cl)Nc1ccc2c(c1)ccnc2N)S(=O)(=O)C(C)C
InChi: 1S/C33H36ClN5O6S/c1-19(2)46(42,43)29-12-9-23(38-33(41)45-4)18-25(29)27-6-5-15-39(27)32(40)30(21-7-11-26(34)28(17-21)44-3)37-22-8-10-24-20(16-22)13-14-36-31(24)35/h7-14,16-19,27,30,37H,5-6,15H2,1-4H3,(H2,35,36)(H,38,41)/t27-,30-/m1/s1
InChiKey: MKOCYGRBOOMZRC-POURPWNDSA-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
Homo sapiens	coagulation factor VII (serum prothrombin conversion accelerator)		References
Homo sapiens	coagulation factor III (thromboplastin, tissue factor)		References
Homo sapiens	Coagulation factor VII/tissue factor	Starlite/ChEMBL	References
Homo sapiens	coagulation factor X	Starlite/ChEMBL	References
Homo sapiens	coagulation factor XI	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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
Schistosoma mansoni	hypothetical protein	0.0307	0.4152	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0291	0.3899	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0041	0	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0043	0.0033	0.0189
Mycobacterium ulcerans	hypothetical protein	0.0153	0.1755	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0041	0.0007	0.0017
Schistosoma mansoni	tar DNA-binding protein	0.0054	0.0208	0.05
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1207	0.6967
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0291	0.3899	1
Schistosoma mansoni	voltage-gated potassium channel KCNQ	0.0154	0.1773	0.427
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0084	0.0677	0.3817
Loa Loa (eye worm)	MH2 domain-containing protein	0.0111	0.1091	0.6295
Brugia malayi	RNA recognition motif domain containing protein	0.0054	0.0208	0.1171
Echinococcus multilocularis	geminin	0.0307	0.4152	0.4152
Loa Loa (eye worm)	voltage-gated potassium channel	0.0152	0.1733	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0043	0.0033	0.0079
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.0069	0.0451	0.2603
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0451	0.2603
Echinococcus multilocularis	tar DNA binding protein	0.0054	0.0208	0.0208
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0138	0.1513	0.3881
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0451	0.2603
Echinococcus granulosus	potassium voltage gated channel subfamily KQT	0.0069	0.0451	0.1086
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0041	0.0007	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0263	0.1519
Echinococcus granulosus	tar DNA binding protein	0.0054	0.0208	0.05
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0677	0.3906
Trichomonas vaginalis	inositol monophosphatase, putative	0.0041	0	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily KQT	0.0069	0.0451	0.0451
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0043	0.0033	0.0033
Echinococcus multilocularis	potassium voltage gated channel subfamily KQT	0.0154	0.1773	0.1773
Brugia malayi	TAR-binding protein	0.0054	0.0208	0.1171
Brugia malayi	MH2 domain containing protein	0.0111	0.1091	0.6151
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0043	0.0033	0.0079
Leishmania major	mitochondrial DNA polymerase beta	0.0291	0.3899	1
Echinococcus granulosus	geminin	0.0307	0.4152	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0138	0.1513	0.3881
Onchocerca volvulus		0.0154	0.1765	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0041	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0054	0.0208	0.05
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0041	0	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0043	0.0033	0.0033
Toxoplasma gondii	PAN domain-containing protein	0.0356	0.4913	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0041	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0054	0.0208	0.05
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0043	0.0033	0.0079
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0043	0.0033	0.0079
Schistosoma mansoni	hypothetical protein	0.0057	0.0263	0.0634
Toxoplasma gondii	PAN domain-containing protein	0.0356	0.4913	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0153	0.1755	0.5
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0041	0.0007	0.0017
Schistosoma mansoni	hypothetical protein	0.0307	0.4152	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0111	0.1091	0.6295
Toxoplasma gondii	hypothetical protein	0.0047	0.01	0.0204
Brugia malayi	Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog	0.0154	0.1773	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0043	0.0033	0.0079
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.005	0.0146	0.0374
Loa Loa (eye worm)	TAR-binding protein	0.0054	0.0208	0.1199
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1207	0.6967
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0084	0.0677	0.3817
Loa Loa (eye worm)	RNA binding protein	0.0054	0.0208	0.1199
Echinococcus granulosus	potassium channel KvQLT family member kqt 1	0.0154	0.1773	0.427
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0084	0.0677	0.3906
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0041	0.0007	0.0017
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0054	0.0208	0.1199
Schistosoma mansoni	tar DNA-binding protein	0.0054	0.0208	0.05
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0043	0.0033	0.0185
Brugia malayi	latrophilin 2 splice variant baaae	0.0057	0.0263	0.1485
Brugia malayi	RNA binding protein	0.0054	0.0208	0.1171
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0291	0.3899	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0138	0.1513	0.3881
Schistosoma mansoni	tar DNA-binding protein	0.0054	0.0208	0.05
Brugia malayi	hypothetical protein	0.0118	0.1207	0.6807

Activities

Activity type	Activity value	Assay description	Source	Reference
2PT (functional)	= 15 uM	Anticoagulant activity in F7-deficient human plasma assessed as concentration required to prolong clotting time	ChEMBL.	24900796
Ki (binding)	= 1.2 nM	Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis	ChEMBL.	24900796
Ki (binding)	= 2700 nM	Binding affinity to F11A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis	ChEMBL.	24900796
Ki (binding)	= 3700 nM	Binding affinity to F10A (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis	ChEMBL.	24900796
Ki (binding)	= 4900 nM	Binding affinity to thrombin (unknown origin) assessed as p-nitroaniline release by spectrophotometric analysis	ChEMBL.	24900796

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: CHEMBL3114831

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 1830702