TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 484.667 | Formula: C30H44O5
H donors: 1 H acceptors: 4 LogP: 5.24 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C(C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)[C@H]2C)C)C
InChi: 1S/C30H44O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-22,24,32H,1,8-15H2,2-7H3/t17-,18?,19+,20-,21+,22+,24+,29+,30-/m1/s1
InChiKey: KREJDSDDOCJSGN-VFJZLOOJSA-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
Mus musculus	nitric oxide synthase 2, inducible	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
Toxoplasma gondii	thioredoxin reductase	0.009	0.2597	1
Plasmodium falciparum	glutathione reductase	0.009	0.2597	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0038	0.0648	0.116
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.1734	0.5058
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0205	0.6918	0.8837
Plasmodium falciparum	glutathione reductase	0.0031	0.0393	0.0916
Schistosoma mansoni	hypothetical protein	0.017	0.5588	0.5588
Trichomonas vaginalis	6-phosphofructokinase, putative	0.003	0.0349	0.0172
Entamoeba histolytica	hypothetical protein	0.0111	0.3379	0.9971
Mycobacterium tuberculosis	Probable dehydrogenase	0.0205	0.6918	0.8837
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0032	0.0433	0.0816
Trichomonas vaginalis	phosphofructokinase, putative	0.003	0.0349	0.0172
Schistosoma mansoni	bromodomain containing protein	0.0067	0.1732	0.1732
Entamoeba histolytica	hypothetical protein	0.0111	0.3379	0.9971
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.003	0.0349	0.5479
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0111	0.3388	1
Schistosoma mansoni	6-phosphofructokinase	0.0111	0.3388	0.3388
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.003	0.0349	0.0735
Plasmodium vivax	flavodoxin domain containing protein	0.0029	0.0296	0.0516
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.0118	0.0118
Trypanosoma cruzi	p450 reductase, putative	0.0032	0.0433	0.0816
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0032	0.0433	0.0776
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0031	0.0393	0.0916
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0031	0.0393	0.069
Trypanosoma cruzi	trypanothione reductase, putative	0.0031	0.0393	0.069
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0031	0.0393	0.069
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0031	0.0393	1
Entamoeba histolytica	phosphofructokinase, putative	0.0111	0.3388	1
Leishmania major	trypanothione reductase	0.009	0.2597	0.7541
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0914	0.2607
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0839	0.2381
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0031	0.0393	0.069
Plasmodium falciparum	thioredoxin reductase	0.009	0.2597	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0063	0.159	0.2845
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0032	0.0433	0.0816
Brugia malayi	6-phosphofructokinase	0.0111	0.3388	1
Mycobacterium tuberculosis	Probable reductase	0.0205	0.6918	0.8837
Schistosoma mansoni	transcription factor LCR-F1	0.0111	0.3379	0.3379
Trichomonas vaginalis	phosphofructokinase, putative	0.003	0.0349	0.0172
Loa Loa (eye worm)	6-phosphofructokinase	0.0111	0.3388	1
Echinococcus multilocularis	geminin	0.017	0.5588	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0111	0.3388	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0031	0.0393	0.0916
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.1734	0.3104
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0031	0.0393	0.069
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0228	0.7776	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1734	0.1734
Trichomonas vaginalis	phosphofructokinase, putative	0.003	0.0349	0.0172
Schistosoma mansoni	hypothetical protein	0.0022	0.0042	0.0042
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0032	0.0433	0.0816
Plasmodium falciparum	nitric oxide synthase, putative	0.0032	0.0433	0.1082
Loa Loa (eye worm)	thioredoxin reductase	0.009	0.2597	0.7636
Entamoeba histolytica	hypothetical protein	0.0111	0.3379	0.9971
Echinococcus granulosus	fetal alzheimer antigen falz	0.0024	0.0118	0.021
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0171	0.0386
Schistosoma mansoni	hypothetical protein	0.0111	0.3379	0.3379
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0111	0.3388	0.4056
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0031	0.0393	0.0916
Brugia malayi	hypothetical protein	0.0111	0.3379	0.9973
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0032	0.0433	0.0776
Echinococcus granulosus	tar DNA binding protein	0.0067	0.1734	0.3104
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0032	0.0433	0.0816
Brugia malayi	glutathione reductase	0.009	0.2597	0.7607
Brugia malayi	TAR-binding protein	0.0067	0.1734	0.4997
Loa Loa (eye worm)	hypothetical protein	0.0075	0.2027	0.5932
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0031	0.0393	0.5
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0031	0.0393	0.0393
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0031	0.0393	0.069
Trichomonas vaginalis	mercuric reductase, putative	0.0031	0.0393	0.0314
Toxoplasma gondii	phosphofructokinase domain-containing protein	0.003	0.0349	0.0735
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0031	0.0393	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0111	0.3379	0.6047
Entamoeba histolytica	phosphofructokinase, putative	0.0111	0.3388	1
Trichomonas vaginalis	phosphofructokinase, putative	0.003	0.0349	0.0172
Treponema pallidum	NADH oxidase	0.0031	0.0393	0.0144
Mycobacterium ulcerans	6-phosphofructokinase	0.0111	0.3388	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0031	0.0393	0.069
Brugia malayi	FAD binding domain containing protein	0.0032	0.0433	0.1061
Echinococcus multilocularis	6 phosphofructokinase	0.0111	0.3388	0.6063
Trichomonas vaginalis	phosphofructokinase, putative	0.0111	0.3388	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0228	0.7776	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0031	0.0393	0.069
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0031	0.0393	0.0703
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0031	0.0393	0.069
Plasmodium falciparum	thioredoxin reductase	0.0031	0.0393	0.0916
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0031	0.0393	0.069
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0031	0.0393	0.0703
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0091	0.2617	0.4683
Brugia malayi	flavodoxin family protein	0.0032	0.0433	0.1061
Leishmania major	cytochrome P450 reductase, putative	0.0029	0.0296	0.0389
Trichomonas vaginalis	sulfite reductase, putative	0.0032	0.0433	0.0445
Echinococcus granulosus	thioredoxin glutathione reductase	0.0091	0.2617	0.4683
Toxoplasma gondii	6-phosphofructokinase	0.003	0.0349	0.0735
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0228	0.7776	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.009	0.2597	0.2985
Trichomonas vaginalis	phosphofructokinase, putative	0.0111	0.3388	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0205	0.6918	0.8837
Loa Loa (eye worm)	glutathione reductase	0.009	0.2597	0.7636
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0063	0.159	0.2845
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0032	0.0433	0.0776
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0024	0.0118	0.021
Trichomonas vaginalis	phosphofructokinase, putative	0.0111	0.3388	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0031	0.0393	0.069
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0032	0.0433	0.0135
Echinococcus granulosus	geminin	0.017	0.5588	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0031	0.0393	0.0916
Entamoeba histolytica	hypothetical protein	0.0111	0.3379	0.9971
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.003	0.0349	0.0735
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1734	0.1734
Loa Loa (eye worm)	phosphofructokinase	0.0111	0.3388	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0031	0.0393	0.069
Plasmodium vivax	6-phosphofructokinase, putative	0.003	0.0349	0.0735
Brugia malayi	Thioredoxin reductase	0.009	0.2597	0.7607
Brugia malayi	phosphofructokinase	0.0111	0.3388	1
Entamoeba histolytica	phosphofructokinase, putative	0.0111	0.3388	1
Brugia malayi	hypothetical protein	0.0025	0.0171	0.0267
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.1734	0.4997
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0205	0.6918	0.8837
Loa Loa (eye worm)	RNA binding protein	0.0067	0.1734	0.5058
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0111	0.3388	1
Trypanosoma cruzi	trypanothione reductase, putative	0.009	0.2597	0.7541
Trichomonas vaginalis	phosphofructokinase, putative	0.003	0.0349	0.0172
Schistosoma mansoni	hypothetical protein	0.017	0.5588	0.5588
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0031	0.0393	0.0916
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0032	0.0433	0.0776
Echinococcus granulosus	6 phosphofructokinase	0.0111	0.3388	0.6063
Brugia malayi	Bromodomain containing protein	0.0041	0.0742	0.1994
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0031	0.0393	0.069
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0032	0.0433	0.0816
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0205	0.6918	0.8044
Schistosoma mansoni	6-phosphofructokinase	0.0111	0.3388	0.3388
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0228	0.7776	1
Leishmania major	ATP-dependent phosphofructokinase	0.0111	0.3388	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1734	0.1734
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0032	0.0433	0.117
Brugia malayi	6-phosphofructokinase	0.0111	0.3388	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1734	0.1734
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0433	0.117
Brugia malayi	RNA binding protein	0.0067	0.1734	0.4997
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0745	0.21
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0031	0.0393	0.0939
Plasmodium vivax	glutathione reductase, putative	0.009	0.2597	1
Toxoplasma gondii	phosphofructokinase PFKII	0.003	0.0349	0.0735
Trichomonas vaginalis	phosphofructokinase, putative	0.003	0.0349	0.0172
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0031	0.0393	0.069
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0111	0.3388	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0032	0.0433	0.0816
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0205	0.6918	0.8837
Leishmania major	p450 reductase, putative	0.0032	0.0433	0.0816
Brugia malayi	Bromodomain containing protein	0.0079	0.2196	0.6394
Brugia malayi	PHD-finger family protein	0.0026	0.0211	0.0389
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0031	0.0393	0.069
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.1734	0.5058
Schistosoma mansoni	cytochrome P450 reductase	0.0032	0.0433	0.0433
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0031	0.0393	0.069
Toxoplasma gondii	NADPH-glutathione reductase	0.0031	0.0393	0.0916
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0032	0.0433	0.1082
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0031	0.0393	0.069
Trypanosoma brucei	trypanothione reductase	0.009	0.2597	0.7541
Plasmodium vivax	thioredoxin reductase, putative	0.009	0.2597	1
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0032	0.0433	0.0816
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0038	0.0648	0.116
Plasmodium vivax	6-phosphofructokinase, putative	0.003	0.0349	0.0735
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0111	0.3379	0.6047
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0032	0.0433	0.0816
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1734	0.1734
Trichomonas vaginalis	glutathione reductase, putative	0.0031	0.0393	0.0314
Loa Loa (eye worm)	6-phosphofructokinase	0.0111	0.3388	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0031	0.0393	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 2 uM	Cytotoxicity against human KB cells after 3 days by sulforhodamine B assay	ChEMBL.	21028898
ED50 (functional)	= 3 ug ml-1	Cytotoxicity against human Hep2 cells after 3 days by MTT assay	ChEMBL.	21115251
ED50 (functional)	= 4.4 ug ml-1	Cytotoxicity against human DaOY cells after 3 days by MTT assay	ChEMBL.	21115251
ED50 (functional)	= 7.9 ug ml-1	Cytotoxicity against human MCF7 cells after 3 days by MTT assay	ChEMBL.	21115251
ED50 (functional)	= 8.9 ug ml-1	Cytotoxicity against human HeLa cells after 3 days by MTT assay	ChEMBL.	21115251
IC50 (binding)	= 2.5 uM	Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production	ChEMBL.	21115251
IC50 (functional)	= 2.5 uM	Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induced iNOS-dependent nitrite production after 24 hrs by Griess method	ChEMBL.	21028898

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21028898
Mus musculus	ChEMBL23	21028898

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: CHEMBL1641969

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 1464734