TDR Targets

Basic information

Technical information

TDR Targets ID: 373085
Name: (6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-pro pan-2-yl-12-propyl-5,8,11,14-tetrazabicyclo[1 6.4.0]docosa-1(22),18,20-triene-7,10,13-trion e
MW: 536.705 | Formula: C31H44N4O4
H donors: 5 H acceptors: 4 LogP: 4.82 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: CCC[C@@H]1NC(=O)[C@H](NC(=O)[C@H](NCCCc2c(CCCNC1=O)cccc2)Cc1ccc(cc1)O)C(C)C
InChi: 1S/C31H44N4O4/c1-4-9-26-29(37)33-19-8-13-24-11-6-5-10-23(24)12-7-18-32-27(20-22-14-16-25(36)17-15-22)30(38)35-28(21(2)3)31(39)34-26/h5-6,10-11,14-17,21,26-28,32,36H,4,7-9,12-13,18-20H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t26-,27+,28+/m0/s1
InChiKey: WPWXJGQXSMWEMZ-UPRLRBBYSA-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

(6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-12-propyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
(6R,9R,12S)-6-(4-hydroxybenzyl)-9-isopropyl-12-propyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	motilin receptor	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
Brugia malayi	jmjC domain containing protein	0.0054	0.0327	0.0327
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0054	0.0327	0.0318
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0092	0.0092
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.061	0.4782	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0072	0.047	0.0965
Brugia malayi	jmjC domain containing protein	0.0014	0.0009	0.0009
Brugia malayi	jmjC domain containing protein	0.0014	0.0009	0.0009
Loa Loa (eye worm)	dihydrofolate reductase	0.1261	1	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0072	0.047	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0115	0.0812	0.1681
Echinococcus granulosus	inositol monophosphatase 1	0.0034	0.0166	0.0157
Schistosoma mansoni	peptidase Clp (S14 family)	0.0072	0.047	0.0461
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0047	0.0271	0.0181
Chlamydia trachomatis	dihydrofolate reductase	0.1261	1	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0115	0.0812	0.0803
Schistosoma mansoni	aldehyde dehydrogenase	0.0115	0.0812	0.0803
Brugia malayi	Pre-SET motif family protein	0.0027	0.0113	0.0113
Echinococcus multilocularis	microtubule associated protein 2	0.0634	0.4977	0.4973
Echinococcus multilocularis	dihydrofolate reductase	0.1261	1	1
Echinococcus multilocularis	musashi	0.0025	0.0092	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0009	0.0009
Brugia malayi	jmjC domain containing protein	0.0014	0.0009	0.0009
Echinococcus granulosus	lamin dm0	0.0025	0.0092	0.0083
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0072	0.047	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0072	0.047	0.0965
Brugia malayi	Intermediate filament tail domain containing protein	0.0025	0.0092	0.0092
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0026	0.0105	0.0096
Loa Loa (eye worm)	jmjC domain-containing protein	0.0014	0.0009	0.0009
Echinococcus multilocularis	lamin dm0	0.0025	0.0092	0.0083
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0115	0.0812	0.0657
Brugia malayi	Dihydrofolate reductase	0.1261	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0027	0.0113	0.0104
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0047	0.0271	0.0262
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0072	0.047	0.0965
Echinococcus granulosus	intermediate filament protein	0.0025	0.0092	0.0083
Schistosoma mansoni	inositol monophosphatase	0.0034	0.0166	0.0157
Brugia malayi	Inositol-1	0.0034	0.0166	0.0166
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0115	0.0812	0.0684
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0027	0.0113	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0089	0.0089
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0047	0.0271	0.0136
Brugia malayi	jmjC domain containing protein	0.0014	0.0009	0.0009
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0115	0.0812	0.1681
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0027	0.0113	0.0104
Schistosoma mansoni	microtubule-associated protein tau	0.0634	0.4977	0.4973
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0027	0.0113	0.0104
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.061	0.4782	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0191	0.1427	0.1427
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.003	0.0137	0.0046
Loa Loa (eye worm)	jmjC domain-containing protein	0.0014	0.0009	0.0009
Loa Loa (eye worm)	intermediate filament protein	0.0025	0.0092	0.0092
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0072	0.047	0.0381
Onchocerca volvulus		0.0027	0.0113	0.0137
Schistosoma mansoni	lamin	0.0025	0.0092	0.0083
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0047	0.0271	0.0136
Schistosoma mansoni	intermediate filament proteins	0.0025	0.0092	0.0083
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0115	0.0812	0.0657
Echinococcus granulosus	histone lysine methyltransferase setb	0.0027	0.0113	0.0104
Onchocerca volvulus		0.0218	0.1639	1
Echinococcus granulosus	lamin	0.0025	0.0092	0.0083
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.061	0.4782	1
Echinococcus granulosus	peptidase Clp S14 family	0.0047	0.0271	0.0262
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0072	0.047	0.0965
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0034	0.0166	0.0328
Echinococcus granulosus	dihydrofolate reductase	0.1261	1	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0025	0.0092	0.0174
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0034	0.0166	0.0328
Echinococcus multilocularis	inositol monophosphatase 1	0.0034	0.0166	0.0157
Brugia malayi	jmjC domain containing protein	0.0054	0.0327	0.0327
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0115	0.0812	0.0803
Schistosoma mansoni	aldehyde dehydrogenase	0.0115	0.0812	0.0803
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.1261	1	1
Trichomonas vaginalis	set domain proteins, putative	0.0218	0.1639	1
Echinococcus granulosus	microtubule associated protein 2	0.0634	0.4977	0.4973
Schistosoma mansoni	inositol monophosphatase	0.0034	0.0166	0.0157
Brugia malayi	Probable ClpP-like protease	0.0072	0.047	0.047
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0025	0.0092	0.0092
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.061	0.4782	1
Schistosoma mansoni	jumonji domain containing protein	0.0054	0.0327	0.0318
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0072	0.047	0.0309
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.1261	1	1
Echinococcus multilocularis	lamin	0.0025	0.0092	0.0083
Echinococcus granulosus	lysine specific demethylase 5A	0.0054	0.0327	0.0318
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0034	0.0166	0.0328
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0072	0.047	0.0309
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.061	0.4782	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0115	0.0812	0.0657
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0009	0.0009
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0072	0.047	0.0461
Loa Loa (eye worm)	hypothetical protein	0.0072	0.047	0.047
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0009	0.0009
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0025	0.0092	0.0174
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0034	0.0166	0.5
Echinococcus multilocularis	lysine specific demethylase 5A	0.0054	0.0327	0.0318
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0072	0.047	0.0461
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0113	0.0113
Toxoplasma gondii	hypothetical protein	0.0025	0.0092	0.0174
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0027	0.0113	0.0104
Loa Loa (eye worm)	jmjC domain-containing protein	0.0054	0.0327	0.0327
Brugia malayi	Pre-SET motif family protein	0.0191	0.1427	0.1427
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.1261	1	1
Schistosoma mansoni	lamin	0.0025	0.0092	0.0083
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0054	0.0327	0.0318
Schistosoma mansoni	dihydrofolate reductase	0.1261	1	1
Loa Loa (eye worm)	inositol-1	0.0034	0.0166	0.0166
Plasmodium vivax	SET domain protein, putative	0.0027	0.0113	0.0219
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0034	0.0166	0.0328
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0027	0.0113	0.0104
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0054	0.0327	0.0318
Loa Loa (eye worm)	jmjC domain-containing protein	0.0014	0.0009	0.0009
Brugia malayi	intermediate filament protein	0.0025	0.0092	0.0092
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0027	0.0113	0.0219
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0054	0.0327	0.0318
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.061	0.4782	1
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0034	0.0166	0.0328

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Activity at human MOTR expressed in CHO cells assessed as inhibition of motilin-induced calcium release upto 10 uM	ChEMBL.	17125271
Activity (functional)	0	Activity at human MOTR expressed in CHO cells assessed as inhibition of motilin-induced calcium release upto 10 uM	ChEMBL.	17125271
Ki (binding)	> 10000 nM	Displacement of [125I]Motilin from human MOTR	ChEMBL.	17125271
Ki (binding)	> 10000 nM	Displacement of [125I]Motilin from human MOTR	ChEMBL.	17125271

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: CHEMBL384917
PubChem: 11995257

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 373085