TDR Targets

Basic information

Technical information

TDR Targets ID: 281894
Name: (6aS,6bS,8aR,9S,11R,14aR)-2,9-dihydroxy-3-met hoxy-6a,6b,8a,11,14a-pentamethyl-5,10-dioxo-7 ,8,9,11,12,12a,13,14-octahydropicene-4-carbox ylic acid
MW: 496.592 | Formula: C29H36O7
H donors: 3 H acceptors: 6 LogP: 4.78 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COc1c(O)cc2c(c1C(=O)O)C(=O)C=C1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1(C2C[C@@H](C)C(=O)[C@H]1O)C)C
InChi: 1S/C29H36O7/c1-14-11-18-27(3,24(33)22(14)32)8-10-29(5)19-13-16(30)20-15(26(19,2)7-9-28(18,29)4)12-17(31)23(36-6)21(20)25(34)35/h12-14,18,24,31,33H,7-11H2,1-6H3,(H,34,35)/t14-,18?,24-,26+,27-,28+,29-/m1/s1
InChiKey: BDVILRAWCBIVCO-XJCLJTOMSA-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

(6aS,6bS,8aR,9S,11R,14aR)-2,9-dihydroxy-5,10-diketo-3-methoxy-6a,6b,8a,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-4-carboxylic acid

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
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0238	0.357	0.6211
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0613	1
Trichomonas vaginalis	set domain proteins, putative	0.023	0.3422	0.5995
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0202	0.2858
Trypanosoma brucei	unspecified product	0.0033	0.0094	0.0969
Schistosoma mansoni	tyrosine kinase	0.0158	0.2208	0.4811
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.047	0.0994
Schistosoma mansoni	lipoxygenase	0.008	0.0883	0.19
Trichomonas vaginalis	glutaminase, putative	0.0265	0.4022	0.7113
Onchocerca volvulus		0.0081	0.0894	0.2574
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0202	0.2858
Brugia malayi	Furin-like cysteine rich region family protein	0.0297	0.457	1
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0118	0.153	0.2122
Echinococcus granulosus	insulin receptor	0.0095	0.1139	0.2491
Loa Loa (eye worm)	hypothetical protein	0.003	0.0038	0.0045
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0127	0.1679	0.1513
Brugia malayi	Protein kinase domain containing protein	0.0095	0.1139	0.2462
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0613	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	0.4333	0.7691
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	0.4333	0.7691
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.2949	0.644
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0081	0.0894	0.1925
Echinococcus multilocularis	transcription factor Dp 1	0.0037	0.0155	0.0302
Echinococcus granulosus	epidermal growth factor receptor	0.016	0.2236	0.4894
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0064	0.0613	0.1306
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0064	0.0613	0.1306
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0356	0.5573	1
Echinococcus multilocularis	insulin receptor	0.0095	0.1139	0.2462
Echinococcus granulosus	epidermal growth factor receptor	0.0297	0.457	1
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0064	0.0613	0.1306
Echinococcus multilocularis	epidermal growth factor receptor	0.0297	0.457	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0283	0.4333	0.5
Onchocerca volvulus		0.023	0.3422	1
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.0202	0.2858
Schistosoma mansoni	tyrosine kinase	0.016	0.2236	0.4874
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0127	0.1679	0.2422
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0613	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	0.4333	0.7691
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.047	0.0275
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0202	0.2858
Loa Loa (eye worm)	glutaminase	0.0265	0.4022	0.8797
Echinococcus granulosus	L aminoadipate semialdehyde	0.0081	0.0894	0.1957
Trichomonas vaginalis	conserved hypothetical protein	0.0356	0.5573	1
Schistosoma mansoni	tyrosine kinase	0.0158	0.2208	0.4811
Schistosoma mansoni	tyrosine kinase	0.016	0.2236	0.4874
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0202	0.2858
Treponema pallidum	penicillin-binding protein (pbp-3)	0.0615	0.9962	0.9933
Echinococcus multilocularis	dna polymerase kappa	0.004	0.0202	0.0405
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0202	0.2858
Brugia malayi	polk-prov protein	0.003	0.0038	0.0045
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0081	0.0894	0.1925
Treponema pallidum	penicillin-binding protein (pbp-1)	0.0617	1	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0114	0.1466	0.3182
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0138	0.1875	0.0502
Brugia malayi	glutaminase DH11.1	0.0265	0.4022	0.8797
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0356	0.5573	0.5502
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0056	0.047	0.0994
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0283	0.4333	1
Schistosoma mansoni	tyrosine kinase	0.0095	0.1139	0.2462
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0138	0.1875	0.1714
Brugia malayi	Pre-SET motif family protein	0.0202	0.2949	0.644
Schistosoma mansoni	tyrosine kinase	0.0297	0.457	1
Schistosoma mansoni	lipoxygenase	0.0114	0.1466	0.3182
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.047	0.0275
Echinococcus multilocularis		0.0092	0.1088	0.2351
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0018	0.5
Schistosoma mansoni	tyrosine kinase	0.0158	0.2208	0.4811
Mycobacterium ulcerans	glutaminase	0.0265	0.4022	0.3914
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	0.4333	0.7691
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0056	0.047	0.0994
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	0.4333	0.7691
Schistosoma mansoni	tyrosine kinase	0.0095	0.1139	0.2462
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0064	0.0613	1
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0081	0.0894	0.1925
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0064	0.0613	0.1341
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	0.4333	0.7691
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0283	0.4333	1
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0095	0.1139	0.2491
Echinococcus granulosus	transcription factor Dp 1	0.0037	0.0155	0.034
Echinococcus multilocularis	epidermal growth factor receptor	0.016	0.2236	0.4874
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.0202	0.2858
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0221	0.3272	0.409
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0202	0.2858
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0052	0.0407	0.0854
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0138	0.1875	0.2814
Plasmodium vivax	SET domain protein, putative	0.0029	0.0018	0.5
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0894	0.1925
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0202	0.2858
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.0615	0.9962	1
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.047	0.103
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.035	0.5461	1
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.035	0.5461	0.9714
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	0.4333	0.7691
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0064	0.0613	0.1306
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.035	0.5461	0.5388
Loa Loa (eye worm)	glutaminase 2	0.0265	0.4022	0.8797
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0018	0.004
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0202	0.2858
Schistosoma mansoni	glutaminase	0.0265	0.4022	0.8797
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.016	0.2236	0.4894
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.0617	1	0.5
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0238	0.357	0.3451
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0114	0.1466	0.3209
Loa Loa (eye worm)	TK/INSR protein kinase	0.0095	0.1139	0.2462
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0297	0.457	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0202	0.2858
Trypanosoma brucei	DNA polymerase IV, putative	0.0033	0.0094	0.0969
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0221	0.3272	0.5612
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0238	0.357	0.4857
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0095	0.1139	0.2462
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	0.4333	0.7691
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0356	0.5573	0.2188
Echinococcus granulosus	dna polymerase kappa	0.004	0.0202	0.0443

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 10 ug ml-1	Compound was tested for cytotoxic activity against P-388D1 mouse lymphoma (ATCC:CCL-46)	ChEMBL.	10782680
IC50 (functional)	= 10 ug ml-1	Compound was tested for cytotoxic activity against A-549 human lung carcinoma (ATCC:CCL-185)	ChEMBL.	10782680
IC50 (functional)	= 10 ug ml-1	Compound was tested for cytotoxic activity against HT-28 human colon carcinoma (ATCC:HTB-38)	ChEMBL.	10782680
IC50 (functional)	= 10 ug ml-1	Compound was tested for cytotoxic activity against SK-MEL-28 human melanoma (ATCC:HTB-72)	ChEMBL.	10782680
IC50 (functional)	= 10 ug ml-1	Compound was tested for cytotoxic activity against P-388D1 mouse lymphoma (ATCC:CCL-46)	ChEMBL.	10782680
IC50 (functional)	= 10 ug ml-1	Compound was tested for cytotoxic activity against A-549 human lung carcinoma (ATCC:CCL-185)	ChEMBL.	10782680
IC50 (functional)	= 10 ug ml-1	Compound was tested for cytotoxic activity against HT-28 human colon carcinoma (ATCC:HTB-38)	ChEMBL.	10782680
IC50 (functional)	= 10 ug ml-1	Compound was tested for cytotoxic activity against SK-MEL-28 human melanoma (ATCC:HTB-72)	ChEMBL.	10782680
IC50 (functional)	= 20.7 uM	Compound was tested for cytotoxic activity against P-388D1 mouse lymphoma (ATCC: CCL-46)	ChEMBL.	10782680
IC50 (functional)	= 20.7 uM	Compound was tested for cytotoxic activity against A-549 human lung carcinoma (ATCC:CCL-185)	ChEMBL.	10782680
IC50 (functional)	= 20.7 uM	Compound was tested for cytotoxic activity against HT-28 human colon carcinoma (ATCC:HTB-38)	ChEMBL.	10782680
IC50 (functional)	= 20.7 uM	Compound was tested for cytotoxic activity against SK-MEL-28 human melanoma (ATCC:HTB-72)	ChEMBL.	10782680
IC50 (functional)	= 20.7 uM	Compound was tested for cytotoxic activity against P-388D1 mouse lymphoma (ATCC: CCL-46)	ChEMBL.	10782680
IC50 (functional)	= 20.7 uM	Compound was tested for cytotoxic activity against A-549 human lung carcinoma (ATCC:CCL-185)	ChEMBL.	10782680
IC50 (functional)	= 20.7 uM	Compound was tested for cytotoxic activity against HT-28 human colon carcinoma (ATCC:HTB-38)	ChEMBL.	10782680
IC50 (functional)	= 20.7 uM	Compound was tested for cytotoxic activity against SK-MEL-28 human melanoma (ATCC:HTB-72)	ChEMBL.	10782680

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	10782680
Mus musculus	ChEMBL23	10782680

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

PubChem: 10435929

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 281894