TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 428.69 | Formula: C29H48O2
H donors: 1 H acceptors: 2 LogP: 8.05 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=C2[C@]1(C)CC[C@@H](C2)O)C=O)C
InChi: 1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-22(17-30)26-16-21(31)12-14-29(26,6)25(27)13-15-28(23,24)5/h17-21,23-25,27,31H,7-16H2,1-6H3/t19-,20+,21+,23-,24+,25+,27+,28-,29-/m1/s1
InChiKey: DAZOMMYHPADYCA-BSPNSOLCSA-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

No curated genes were found associated with this compound

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	Glutamate receptor 2 precursor	0.0124	0.1494	0.1558
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0212	0.3396	0.5012
Schistosoma mansoni	hypothetical protein	0.0361	0.6599	1
Echinococcus granulosus	nmda type glutamate receptor	0.0443	0.8366	0.8339
Schistosoma mansoni	metabotropic glutamate receptor	0.0064	0.0187	0.0284
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0124	0.1494	0.1354
Schistosoma mansoni	alpha-glucosidase	0.0152	0.2087	0.3162
Schistosoma mansoni	tyrosine kinase	0.0064	0.0187	0.0284
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0064	0.0187	0.0218
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0176	0.2616	0.2475
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.01	0.0978	0.1141
Chlamydia trachomatis	glutamine binding protein	0.0318	0.5685	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.1405	0.1639
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0065	0.0213	0.0322
Echinococcus multilocularis	neuropeptide receptor A26	0.0518	1	1
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0064	0.0187	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0187	0.0218
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0188	0.2868	0.2732
Brugia malayi	Pre-SET motif family protein	0.0065	0.0213	0.003
Echinococcus granulosus	neuropeptide receptor A26	0.0518	1	1
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0124	0.1494	0.1354
Schistosoma mansoni	glutamate receptor NMDA	0.0124	0.1494	0.2264
Onchocerca volvulus		0.0102	0.1013	0.1021
Schistosoma mansoni	alpha-glucosidase	0.0152	0.2087	0.3162
Echinococcus multilocularis	neuropeptide s receptor	0.0518	1	1
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0064	0.0187	0.0026
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0124	0.1494	0.1354
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0318	0.5685	1
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0318	0.5685	1
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0064	0.0187	0.0218
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0187	0.0218
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0106	0.1096	0.1661
Brugia malayi	MH2 domain containing protein	0.012	0.1405	0.1453
Echinococcus granulosus	nmda type glutamate receptor	0.0064	0.0187	0.0026
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0176	0.2616	0.2897
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0187	0.0218
Echinococcus multilocularis	dihydrofolate reductase	0.0212	0.3396	0.327
Echinococcus granulosus	tumor protein p63	0.0376	0.6924	0.6874
Brugia malayi	Calcitonin receptor-like protein seb-1	0.01	0.0978	0.0943
Brugia malayi	follicle stimulating hormone receptor	0.0239	0.3962	0.4502
Mycobacterium ulcerans	glutaminase	0.0286	0.4987	0.8478
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.0293	0.0126
Onchocerca volvulus	Huntingtin homolog	0.0136	0.1754	0.1768
Schistosoma mansoni	glutamate receptor kainate	0.0124	0.1494	0.2264
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0214	0.3423	0.5
Onchocerca volvulus		0.0064	0.0187	0.0189
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0188	0.2868	0.2751
Echinococcus granulosus	muscleblind protein	0.0151	0.2064	0.1934
Echinococcus multilocularis	nmda type glutamate receptor	0.0443	0.8366	0.8335
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0318	0.5685	0.5
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1754	0.2046
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0064	0.0187	0.0218
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0064	0.0187	0.0026
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0318	0.5685	0.5
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0176	0.2616	0.3052
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0124	0.1494	0.1332
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.01	0.0978	0.0943
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0124	0.1494	0.1332
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0124	0.1494	0.1332
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0065	0.0213	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0187	0.0218
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0124	0.1494	0.1332
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0064	0.0187	0.0218
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0176	0.2616	0.2475
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0214	0.3423	1
Schistosoma mansoni	glutamate receptor AMPA	0.0124	0.1494	0.2264
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0214	0.3423	1
Onchocerca volvulus		0.0515	0.9921	1
Onchocerca volvulus		0.0065	0.0213	0.0214
Schistosoma mansoni	glutamate receptor AMPA	0.0124	0.1494	0.2264
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0188	0.2868	0.2751
Echinococcus multilocularis	geminin	0.0361	0.6599	0.6534
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0065	0.0213	0.0026
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0065	0.0213	0.0322
Echinococcus granulosus	glutamate receptor 2	0.0188	0.2868	0.2751
Brugia malayi	Dihydrofolate reductase	0.0212	0.3396	0.3827
Schistosoma mansoni	hypothetical protein	0.0069	0.0293	0.0444
Echinococcus multilocularis	NMDA receptor	0.0124	0.1494	0.1332
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0187	0.0218
Loa Loa (eye worm)	hypothetical protein	0.01	0.0978	0.1141
Loa Loa (eye worm)	glutamate receptor	0.0064	0.0187	0.0218
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0212	0.3396	0.5012
Loa Loa (eye worm)	dihydrofolate reductase	0.0212	0.3396	0.3961
Echinococcus granulosus	histone lysine methyltransferase setb	0.0065	0.0213	0.0052
Brugia malayi	Glutamate receptor 1 precursor	0.0124	0.1494	0.1558
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0452	0.8573	1
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0064	0.0187	0.0218
Schistosoma mansoni	ATP-binding cassette transporter	0.0124	0.1494	0.2264
Loa Loa (eye worm)	glutaminase	0.0286	0.4987	0.5817
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0065	0.0213	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1754	0.2046
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0214	0.3423	0.5
Brugia malayi	Pre-SET motif family protein	0.0452	0.8573	1
Brugia malayi	dihydrofolate reductase family protein	0.0212	0.3396	0.3827
Schistosoma mansoni	tyrosine kinase	0.0064	0.0187	0.0284
Schistosoma mansoni	glutamate receptor kainate	0.0124	0.1494	0.2264
Echinococcus multilocularis	glutamate receptor 2	0.0188	0.2868	0.2732
Schistosoma mansoni	glutaminase	0.0286	0.4987	0.7557
Brugia malayi	thymidylate synthase	0.0106	0.1096	0.1084
Loa Loa (eye worm)	hypothetical protein	0.0151	0.2064	0.2407
Echinococcus granulosus	thymidylate synthase	0.0106	0.1096	0.095
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0318	0.5685	1
Loa Loa (eye worm)	glutamate receptor 2	0.0124	0.1494	0.1742
Schistosoma mansoni	glutamate receptor NMDA	0.0188	0.2868	0.4347
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0187	0.0218
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0124	0.1494	0.1354
Schistosoma mansoni	protein kinase	0.0064	0.0187	0.0284
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0214	0.3423	1
Echinococcus granulosus	geminin	0.0361	0.6599	0.6543
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0213	0.0248
Echinococcus multilocularis	tumor protein p63	0.0376	0.6924	0.6866
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0064	0.0187	0.0026
Echinococcus granulosus	dihydrofolate reductase	0.0212	0.3396	0.3288
Echinococcus multilocularis	thymidylate synthase	0.0106	0.1096	0.0926
Echinococcus granulosus	receptor type guanylyl cyclase	0.0064	0.0187	0.0026
Echinococcus granulosus	lysosomal alpha glucosidase	0.0176	0.2616	0.2495
Loa Loa (eye worm)	hypothetical protein	0.0151	0.2064	0.2407
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0187	0.0218
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0188	0.2868	0.2732
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0188	0.2868	0.2751
Echinococcus multilocularis	muscleblind protein 1	0.0151	0.2064	0.1912
Echinococcus multilocularis	glutamate receptor 2	0.0124	0.1494	0.1332
Schistosoma mansoni	hypothetical protein	0.0124	0.1494	0.2264
Trichomonas vaginalis	set domain proteins, putative	0.0515	0.9921	1
Echinococcus granulosus	tyrosine kinase	0.0064	0.0187	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0187	0.0218
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0443	0.8366	0.8335
Onchocerca volvulus	Huntingtin homolog	0.0136	0.1754	0.1768
Schistosoma mansoni	dihydrofolate reductase	0.0212	0.3396	0.5147
Entamoeba histolytica	hypothetical protein	0.0064	0.0187	0.5
Loa Loa (eye worm)	glutaminase 2	0.0286	0.4987	0.5817
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0214	0.3423	1
Brugia malayi	hypothetical protein	0.0136	0.1754	0.1868
Schistosoma mansoni	metabotropic glutamate receptor	0.0064	0.0187	0.0284
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0188	0.2868	0.2732
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0293	0.0342
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0064	0.0187	0.0218
Schistosoma mansoni	hypothetical protein	0.0361	0.6599	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0187	0.0218
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0124	0.1494	0.1354
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0065	0.0213	0.0322
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0212	0.3396	1
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0188	0.2868	0.2732
Echinococcus granulosus	glutamate receptor 2	0.0064	0.0187	0.0026
Echinococcus multilocularis	muscleblind protein	0.0151	0.2064	0.1912
Loa Loa (eye worm)	glutamate receptor 1	0.0124	0.1494	0.1742
Onchocerca volvulus		0.0064	0.0187	0.0189
Onchocerca volvulus		0.0106	0.1096	0.1105
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0239	0.3962	0.4622
Schistosoma mansoni	glutamate receptor kainate	0.0124	0.1494	0.2264
Brugia malayi	glutaminase DH11.1	0.0286	0.4987	0.5723
Loa Loa (eye worm)	thymidylate synthase	0.0106	0.1096	0.1278
Brugia malayi	Muscleblind-like protein	0.0151	0.2064	0.2238
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.1405	0.1639
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0188	0.2868	0.2751

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 29 %	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv at 2 ug/mL by microplate alamar blue assay	ChEMBL.	18818073
Inhibition (functional)	= 97 %	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv at 4 ug/mL by microplate alamar blue assay	ChEMBL.	18818073
Inhibition (functional)	= 98 %	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv at 16 ug/mL by microplate alamar blue assay	ChEMBL.	18818073
Inhibition (functional)	= 99 %	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv at 128 ug/mL by microplate alamar blue assay	ChEMBL.	18818073
Inhibition (functional)	= 99 %	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv at 64 ug/mL by microplate alamar blue assay	ChEMBL.	18818073
Inhibition (functional)	= 99 %	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv at 32 ug/mL by microplate alamar blue assay	ChEMBL.	18818073
Inhibition (functional)	= 99 %	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv at 8 ug/mL by microplate alamar blue assay	ChEMBL.	18818073
MIC (functional)	= 3.8 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by microplate alamar blue assay	ChEMBL.	18818073

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: CHEMBL484198

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 983307