TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 512.686 | Formula: C32H40N4O2
H donors: 3 H acceptors: 2 LogP: 3.94 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: NCc1c(C)c(C)c(c(c1C)C)CNC(=O)[C@@H]1CCCN1C(=O)C(C(c1ccccc1)c1ccccc1)N
InChi: 1S/C32H40N4O2/c1-20-22(3)27(23(4)21(2)26(20)18-33)19-35-31(37)28-16-11-17-36(28)32(38)30(34)29(24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-15,28-30H,11,16-19,33-34H2,1-4H3,(H,35,37)/t28-,30?/m0/s1
InChiKey: WQVNIMGPTXTIGL-MBCWZBCWSA-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
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0071	0.001	1
Echinococcus granulosus	hemicentin 1	0.0079	0.005	0.0148
Echinococcus granulosus	Immunoglobulin	0.0137	0.0314	0.1053
Schistosoma mansoni	septate junction protein	0.0079	0.005	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0137	0.0314	0.0339
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0071	0.001	1
Trypanosoma brucei	ingi protein (ORF1)	0.0647	0.2668	0.2054
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0181	0.052	0.1758
Loa Loa (eye worm)	hypothetical protein	0.0079	0.005	0.0054
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0079	0.005	0.0054
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0079	0.005	0.0044
Trypanosoma brucei	ribonuclease H1	0.0596	0.2434	0.18
Treponema pallidum	ribonuclease H (rnhA)	0.0596	0.2434	0.5
Echinococcus granulosus	neuroglian	0.0079	0.005	0.0148
Echinococcus multilocularis	roundabout 2	0.0216	0.0681	0.231
Schistosoma mansoni	septate junction protein	0.0079	0.005	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0137	0.0314	0.0339
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0236	0.0773	0.3157
Echinococcus multilocularis	ribonuclease H1	0.0596	0.2434	0.8318
Loa Loa (eye worm)	hypothetical protein	0.0079	0.005	0.0054
Echinococcus granulosus	roundabout 2	0.0216	0.0681	0.231
Onchocerca volvulus	Tyrosine kinase homolog	0.1932	0.8599	1
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0079	0.005	0.0043
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0702	0.2925	0.3363
Echinococcus granulosus	neuroglian	0.0172	0.0475	0.1605
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0079	0.005	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0079	0.005	0.0054
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0079	0.005	0.0044
Echinococcus multilocularis	hemicentin 1	0.0079	0.005	0.0148
Onchocerca volvulus	Ribonuclease H1 homolog	0.0596	0.2434	0.2789
Loa Loa (eye worm)	hypothetical protein	0.0137	0.0314	0.0339
Trypanosoma brucei	RNA helicase, putative	0.2235	1	1
Schistosoma mansoni	nephrin	0.0079	0.005	0.0043
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0079	0.005	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0137	0.0314	0.0339
Schistosoma mansoni	neuroglian	0.0079	0.005	0.0043
Brugia malayi	hypothetical protein	0.0137	0.0314	0.0329
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0071	0.001	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0079	0.005	0.0054
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0071	0.001	0.0003
Loa Loa (eye worm)	hypothetical protein	0.018	0.0516	0.0557
Schistosoma mansoni	roundabout	0.0079	0.005	0.0043
Echinococcus multilocularis	Immunoglobulin	0.0137	0.0314	0.1053
Brugia malayi	RNase H family protein	0.0596	0.2434	0.2617
Toxoplasma gondii	ribonuclease HI protein	0.0596	0.2434	1
Brugia malayi	Prion-like-	0.0079	0.005	0.0044
Loa Loa (eye worm)	prolyl oligopeptidase	0.0702	0.2925	0.3154
Echinococcus granulosus	lachesin	0.0079	0.005	0.0148
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0079	0.005	0.0148
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0079	0.005	0.0148
Echinococcus granulosus	roundabout 2	0.0079	0.005	0.0148
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0079	0.005	0.0054
Echinococcus multilocularis	tyrosine protein kinase otk	0.0079	0.005	0.0148
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0079	0.005	0.0044
Echinococcus granulosus	roundabout 2	0.0079	0.005	0.0148
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0702	0.2925	0.292
Loa Loa (eye worm)	hypothetical protein	0.0137	0.0314	0.0339
Echinococcus multilocularis	Immunoglobulin	0.0137	0.0314	0.1053
Loa Loa (eye worm)	hypothetical protein	0.0216	0.0681	0.0734
Giardia lamblia	Ribonuclease H	0.0596	0.2434	0.5
Schistosoma mansoni	cell adhesion molecule	0.0079	0.005	0.0043
Trypanosoma brucei	ingi protein (ORF1)	0.0647	0.2668	0.2054
Loa Loa (eye worm)	hypothetical protein	0.0079	0.005	0.0054
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0702	0.2925	1
Schistosoma mansoni	phosphoglucomutase	0.0596	0.2434	0.2429
Schistosoma mansoni	cell adhesion molecule	0.0079	0.005	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0137	0.0314	0.0339
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0079	0.005	0.0148
Trypanosoma cruzi	ribonuclease H1, putative	0.0596	0.2434	1
Echinococcus multilocularis	hemicentin 1	0.0079	0.005	0.0148
Echinococcus granulosus	contactin	0.0079	0.005	0.0148
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0079	0.005	0.0044
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0079	0.005	0.0044
Brugia malayi	hypothetical protein	0.018	0.0516	0.0547
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0236	0.0773	0.2626
Echinococcus multilocularis	neurotracting:lsamp:neurotrimin:obcam	0.0079	0.005	0.0148
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0236	0.0773	0.0767
Brugia malayi	Fibronectin type III domain containing protein	0.0137	0.0314	0.0329
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0079	0.005	0.0148
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0137	0.0314	0.1053
Echinococcus multilocularis	lachesin	0.0079	0.005	0.0148
Schistosoma mansoni	titin	0.0079	0.005	0.0043
Trypanosoma brucei	unspecified product	0.0647	0.2668	0.2054
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0137	0.0314	0.0307
Onchocerca volvulus		0.1884	0.8381	0.9744
Echinococcus granulosus	tyrosine protein kinase otk	0.0079	0.005	0.0148
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0137	0.0314	0.0307
Loa Loa (eye worm)	hypothetical protein	0.0181	0.052	0.0561
Trypanosoma brucei	hypothetical protein, conserved	0.0647	0.2668	0.2054
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0079	0.005	0.0044
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0596	0.2434	0.5
Schistosoma mansoni	tyrosine kinase	0.0092	0.0107	0.01
Echinococcus granulosus	ribonuclease H1	0.0596	0.2434	0.8318
Echinococcus multilocularis	roundabout 2	0.0079	0.005	0.0148
Echinococcus multilocularis	neuroglian	0.0172	0.0475	0.1605
Brugia malayi	RNase H family protein	0.0596	0.2434	0.2617
Brugia malayi	prolyl oligopeptidase family protein	0.0702	0.2925	0.3147
Echinococcus granulosus	peroxidasin	0.0079	0.005	0.0148
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0071	0.001	0.0011
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0079	0.005	0.0044
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0079	0.005	0.0044
Echinococcus multilocularis	neuroglian	0.0079	0.005	0.0148
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0071	0.001	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0216	0.0681	0.0734
Schistosoma mansoni	nephrin	0.0172	0.0475	0.0469
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0647	0.2668	0.2054
Schistosoma mansoni	vesicular amine transporter	0.0137	0.0314	0.0307
Loa Loa (eye worm)	hypothetical protein	0.0079	0.005	0.0054
Brugia malayi	RNase H family protein	0.0596	0.2434	0.2617
Leishmania major	ribonuclease H1, putative	0.0596	0.2434	1
Schistosoma mansoni	phosphoglucomutase	0.0596	0.2434	0.2429
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0137	0.0314	0.0329
Echinococcus granulosus	defective proboscis extension response	0.0137	0.0314	0.1053
Loa Loa (eye worm)	hypothetical protein	0.0079	0.005	0.0054
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0079	0.005	0.0148
Echinococcus multilocularis	peroxidasin	0.0079	0.005	0.0148
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0071	0.001	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.005	0.0054
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0236	0.0773	0.3157
Schistosoma mansoni	cell adhesion molecule	0.0079	0.005	0.0043
Schistosoma mansoni	cell adhesion molecule	0.0181	0.052	0.0513
Brugia malayi	Peroxidasin	0.0079	0.005	0.0044
Schistosoma mansoni	phosphoglucomutase	0.0596	0.2434	0.2429
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0702	0.2925	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.2078	0.9275	1
Echinococcus granulosus	twitchin	0.0172	0.0475	0.1605
Trypanosoma cruzi	ribonuclease H1, putative	0.0596	0.2434	1
Trichomonas vaginalis	ribonuclease H1, putative	0.0596	0.2434	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0079	0.005	0.0044
Echinococcus multilocularis	roundabout 2	0.0079	0.005	0.0148
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.0236	0.0773	0.2626
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.2078	0.9275	1
Brugia malayi	prolyl oligopeptidase family protein	0.0236	0.0773	0.0824
Schistosoma mansoni	neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule	0.0079	0.005	0.0043

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 11300 nM	Inhibitory activity against thrombin	ChEMBL.	9544200

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: CHEMBL3142799

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 1849129