TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 788.98 | Formula: C37H64N12O7
H donors: 9 H acceptors: 9 LogP: 1.53 Rotable bonds: 32
Rule of 5 violations (Lipinski): 3
SMILES: CC[C@@H]([C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)N)CC(C)C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)c1nccnc1)CC(C)C)C
InChi: 1S/C37H64N12O7/c1-9-22(7)29(31(38)51)48-33(53)25(16-20(3)4)46-32(52)24(12-11-13-43-37(39)40)45-28(50)19-44-36(56)30(23(8)10-2)49-34(54)26(17-21(5)6)47-35(55)27-18-41-14-15-42-27/h14-15,18,20-26,29-30H,9-13,16-17,19H2,1-8H3,(H2,38,51)(H,44,56)(H,45,50)(H,46,52)(H,47,55)(H,48,53)(H,49,54)(H4,39,40,43)/t22-,23-,24-,25-,26-,29-,30-/m0/s1
InChiKey: MUNAFLLPRJXMKC-MBBAHBRISA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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) receptor-like 1		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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	rhodopsin orphan GPCR	coagulation factor II (thrombin) receptor-like 1	397 aa	382 aa	21.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.1115	0.0885
Brugia malayi	Cytochrome P450 family protein	0.0027	0.029	0.0301
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0084	0.1474	0.1474
Loa Loa (eye worm)	glutathione reductase	0.0037	0.0498	0.0223
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0013	0	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0077	0.1343	0.1394
Mycobacterium tuberculosis	Conserved protein	0.0077	0.1343	0.1343
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0781	0.0811
Trichomonas vaginalis	D-aminoacylase, putative	0.0077	0.1343	1
Brugia malayi	beta-lactamase family protein	0.0077	0.1343	0.1394
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0781	0.0811
Echinococcus granulosus	geminin	0.0177	0.3424	0.3554
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0781	0.0811
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0084	0.1474	0.4037
Mycobacterium ulcerans	hypothetical protein	0.0077	0.1343	1
Plasmodium falciparum	thioredoxin reductase	0.0037	0.0498	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0077	0.1343	0.1343
Toxoplasma gondii	ABC1 family protein	0.0077	0.1343	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0077	0.1343	0.1343
Echinococcus granulosus	beta LACTamase domain containing family member	0.0077	0.1343	0.1394
Brugia malayi	TAR-binding protein	0.0066	0.1115	0.1157
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0781	0.0527
Loa Loa (eye worm)	hypothetical protein	0.0316	0.6311	0.6454
Trypanosoma cruzi	trypanothione reductase, putative	0.0037	0.0498	0.1823
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1115	0.1157
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1115	0.1157
Loa Loa (eye worm)	hypothetical protein	0.0475	0.9619	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0037	0.0508	0.0527
Trypanosoma cruzi	hypothetical protein, conserved	0.0077	0.1343	0.4916
Trichomonas vaginalis	penicillin-binding protein, putative	0.0077	0.1343	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0781	0.0811
Mycobacterium tuberculosis	Conserved protein	0.0077	0.1343	0.1343
Leishmania major	hypothetical protein, conserved	0.0077	0.1343	1
Schistosoma mansoni	hypothetical protein	0.0177	0.3424	0.3554
Onchocerca volvulus		0.0077	0.1343	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0077	0.1343	1
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0144	0.2731	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0013	0	0.5
Mycobacterium ulcerans	lipase LipD	0.0077	0.1343	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0077	0.1343	0.1343
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0093	0.1668	1
Echinococcus multilocularis	muscleblind protein 1	0.0316	0.6311	0.6551
Trypanosoma brucei	trypanothione reductase	0.0037	0.0498	0.3708
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0077	0.1343	0.1343
Plasmodium falciparum	glutathione reductase	0.0037	0.0498	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0093	0.1668	0.1668
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0084	0.1474	0.1474
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.1115	0.1157
Trichomonas vaginalis	D-aminoacylase, putative	0.0077	0.1343	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0093	0.1668	0.1668
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1343	0.1129
Brugia malayi	beta-lactamase family protein	0.0077	0.1343	0.1394
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1115	0.1157
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0077	0.1343	0.1343
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0476	0.9634	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1343	0.1129
Plasmodium vivax	thioredoxin reductase, putative	0.0037	0.0498	0.3708
Trypanosoma brucei	hypothetical protein, conserved	0.0077	0.1343	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1115	0.1157
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1343	0.1129
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1343	0.1129
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0077	0.1343	0.1394
Loa Loa (eye worm)	RNA binding protein	0.0066	0.1115	0.0885
Loa Loa (eye worm)	hypothetical protein	0.0143	0.2716	0.2601
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0781	0.0811
Leishmania major	trypanothione reductase	0.0037	0.0498	0.3708
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1115	0.1157
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0144	0.2731	1
Mycobacterium tuberculosis	Probable reductase	0.0084	0.1474	0.1474
Loa Loa (eye worm)	hypothetical protein	0.0316	0.6311	0.6454
Mycobacterium tuberculosis	Probable lipase LipE	0.0077	0.1343	0.1343
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0781	0.0811
Mycobacterium tuberculosis	Probable dehydrogenase	0.0084	0.1474	0.1474
Brugia malayi	Thioredoxin reductase	0.0037	0.0498	0.0517
Brugia malayi	Muscleblind-like protein	0.0316	0.6311	0.6551
Loa Loa (eye worm)	STE/STE11/ASK protein kinase	0.0144	0.2731	0.2617
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0077	0.1343	0.1394
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0781	0.0811
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0013	0	0.5
Onchocerca volvulus		0.0077	0.1343	0.5
Brugia malayi	beta-lactamase	0.0077	0.1343	0.1394
Loa Loa (eye worm)	beta-lactamase	0.0077	0.1343	0.1129
Toxoplasma gondii	thioredoxin reductase	0.0037	0.0498	0.3708
Mycobacterium ulcerans	beta-lactamase	0.0077	0.1343	1
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.1115	0.1157
Plasmodium vivax	hypothetical protein, conserved	0.0077	0.1343	1
Treponema pallidum	NADH oxidase	0.0013	0	0.5
Onchocerca volvulus		0.0077	0.1343	0.5
Brugia malayi	Neuronal symmetry protein 1	0.0476	0.9634	1
Echinococcus granulosus	muscleblind protein	0.0316	0.6311	0.6551
Mycobacterium tuberculosis	Probable hydrolase	0.0077	0.1343	0.1343
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0476	0.9634	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0084	0.1474	0.1474
Echinococcus multilocularis	geminin	0.0177	0.3424	0.3554
Plasmodium vivax	glutathione reductase, putative	0.0037	0.0498	0.3708
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0037	0.0508	0.0527
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0077	0.1343	1
Brugia malayi	glutathione reductase	0.0037	0.0498	0.0517
Echinococcus multilocularis	muscleblind protein	0.0316	0.6311	0.6551
Schistosoma mansoni	hypothetical protein	0.0177	0.3424	0.3554
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0013	0	0.5
Loa Loa (eye worm)	thioredoxin reductase	0.0037	0.0498	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1343	0.1129
Trichomonas vaginalis	penicillin-binding protein, putative	0.0077	0.1343	1
Echinococcus granulosus	tar DNA binding protein	0.0066	0.1115	0.1157
Trichomonas vaginalis	D-aminoacylase, putative	0.0077	0.1343	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0077	0.1343	0.1129
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0781	0.0811
Schistosoma mansoni	protein kinase	0.0476	0.9634	1
Trichomonas vaginalis	esterase, putative	0.0077	0.1343	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0077	0.1343	0.1394
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0037	0.0498	0.0498
Schistosoma mansoni	protein kinase	0.0476	0.9634	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1343	0.1129
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0093	0.1668	0.1668
Brugia malayi	RNA binding protein	0.0066	0.1115	0.1157
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0084	0.1474	0.1474
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.1115	0.0885
Mycobacterium tuberculosis	Conserved protein	0.0077	0.1343	0.1343
Trypanosoma cruzi	hypothetical protein, conserved	0.0077	0.1343	0.4916

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.1 uM	Agonist activity at PAR2 in human HT-29 cells assessed as increase in intracellular calcium release	ChEMBL.	23895492
EC50 (functional)	= 0.29 uM	Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release	ChEMBL.	17765542
EC50 (functional)	= 0.29 uM	Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release	ChEMBL.	17765542

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: CHEMBL267729

Bibliographic References

2 literature references were 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 444683