TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 334.45 | Formula: C20H30O4
H donors: 1 H acceptors: 2 LogP: 3.84 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CC([C@]12CC[C@]3(OO1)C(=C2)CC[C@@H]1[C@]3(C)CCC[C@@]1(C)C(=O)O)C
InChi: 1S/C20H30O4/c1-13(2)19-10-11-20(24-23-19)14(12-19)6-7-15-17(3,16(21)22)8-5-9-18(15,20)4/h12-13,15H,5-11H2,1-4H3,(H,21,22)/t15-,17+,18-,19+,20-/m0/s1
InChiKey: OOHFJWCHEFCJDC-ZMHJYQQXSA-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
Loa Loa (eye worm)	bromodomain containing protein	0.0021	0.0064	0.0063
Schistosoma mansoni	hypothetical protein	0.018	0.1452	0.1418
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0099	0.0098
Plasmodium vivax	SET domain protein, putative	0.0035	0.0188	0.294
Entamoeba histolytica	hypothetical protein	0.0042	0.0251	0.0733
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0044	0.0263	0.0223
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0139	0.1096	0.4558
Echinococcus granulosus	importin subunit beta 1	0.0028	0.013	0.013
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0312	0.0311
Echinococcus granulosus	PHD finger protein rhinoceros	0.0034	0.0181	0.0181
Schistosoma mansoni	hypothetical protein	0.0049	0.0312	0.0273
Echinococcus granulosus	geminin	0.018	0.1452	0.1452
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0042	0.025	0.025
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.2365	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0099	0.0234
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.007	0.0492	0.0492
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0099	0.0098
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.2365	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0045	0.0044
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0099	0.0234
Echinococcus granulosus	histone lysine methyltransferase setb	0.0055	0.0362	0.0362
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0188	0.0148
Brugia malayi	hypothetical protein	0.0042	0.0251	0.0249
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0045	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0044	0.0263	0.0262
Brugia malayi	MH2 domain containing protein	0.014	0.1098	0.1097
Loa Loa (eye worm)	jmjC domain-containing protein	0.007	0.0497	0.0496
Schistosoma mansoni	hypothetical protein	0.0042	0.0251	0.0211
Loa Loa (eye worm)	glutaminase	0.0284	0.2352	0.2351
Treponema pallidum	fructose-bisphosphate aldolase	0.0285	0.2365	0.5
Brugia malayi	PHD-finger family protein	0.0034	0.0181	0.018
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.013	0.1671
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.0079	0.0574	0.5
Schistosoma mansoni	glutaminase	0.0284	0.2352	0.2321
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.1164	1	1
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.0079	0.0574	0.0574
Schistosoma mansoni	bromodomain containing protein	0.0074	0.0528	0.049
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0099	0.0234
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0112	0.0855	0.0855
Loa Loa (eye worm)	PHD-finger family protein	0.0034	0.0181	0.018
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0112	0.0855	0.0855
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0099	0.0234
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0038	0.0212	0.0725
Onchocerca volvulus	Huntingtin homolog	0.013	0.1018	0.4191
Onchocerca volvulus		0.0049	0.0312	0.0973
Brugia malayi	Bromodomain containing protein	0.0037	0.0205	0.0204
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0026	0.0114	0.0114
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena	0.0042	0.0247	0.1482
Trypanosoma brucei	GMP reductase	0.0079	0.0574	1
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.1164	1	1
Loa Loa (eye worm)	hypothetical protein	0.0241	0.198	0.1979
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0079	0.0574	1
Brugia malayi	jmjC domain containing protein	0.0112	0.0855	0.0854
Loa Loa (eye worm)	hypothetical protein	0.013	0.1018	0.1017
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.2365	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0035	0.0188	0.0148
Onchocerca volvulus		0.0035	0.0188	0.0408
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	0.0075	0.0533	1
Schistosoma mansoni	jumonji domain containing protein	0.0089	0.0656	0.0618
Echinococcus granulosus	peregrin	0.0037	0.0205	0.0205
Echinococcus granulosus	microtubule associated protein 2	0.0807	0.6898	0.6898
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.0079	0.0574	0.4763
Toxoplasma gondii	PHD-finger domain-containing protein	0.0034	0.0181	0.1163
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.1164	1	1
Schistosoma mansoni	hypothetical protein	0.018	0.1452	0.1418
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0045	0.0044
Trypanosoma cruzi	GMP reductase	0.0079	0.0574	1
Loa Loa (eye worm)	GMP reductase	0.0033	0.0171	0.017
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0299	0.0298
Plasmodium falciparum	importin beta, putative	0.0028	0.013	0.1736
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0099	0.0593
Echinococcus granulosus	survival motor neuron protein 1	0.0241	0.198	0.198
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.0079	0.0574	0.0536
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0044	0.0263	0.0223
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0042	0.0247	0.1986
Leishmania major	inosine-5-monophosphate dehydrogenase	0.0079	0.0574	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.013	0.1671
Toxoplasma gondii	IMP dehydrogenas	0.0079	0.0574	1
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	0.0079	0.0574	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0099	0.0234
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0034	0.0181	0.0141
Echinococcus multilocularis	microtubule associated protein 2	0.0807	0.6898	0.6898
Brugia malayi	Pre-SET motif family protein	0.0035	0.0188	0.0187
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0099	0.0234
Echinococcus multilocularis	geminin	0.018	0.1452	0.1452
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0275	0.0274
Mycobacterium ulcerans	glutaminase	0.0284	0.2352	1
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0075	0.0533	0.2116
Schistosoma mansoni	methyl-cpg binding protein mbd	0.002	0.0058	0.0018
Brugia malayi	RNA, U transporter 1	0.008	0.0581	0.0579
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0362	0.036
Onchocerca volvulus	Putative GMP reductase	0.0033	0.0171	0.033
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0035	0.0188	0.0188
Loa Loa (eye worm)	transcription factor SMAD2	0.014	0.1098	0.1097
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0285	0.2365	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0015	0.0012	0.0011
Brugia malayi	Bromodomain containing protein	0.0088	0.0647	0.0646
Onchocerca volvulus	Alhambra homolog	0.0034	0.0181	0.0375
Schistosoma mansoni	microtubule-associated protein tau	0.0807	0.6898	0.6885
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0034	0.0181	0.0181
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0083	0.0804
Brugia malayi	Importin beta-1 subunit	0.0028	0.013	0.0128
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0033	0.0171	0.017
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.2365	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.013	0.0128
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.2365	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0181	0.018
Onchocerca volvulus	Huntingtin homolog	0.013	0.1018	0.4191
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0099	0.0593
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0251	0.0251
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0251	0.0211
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0099	0.0234
Leishmania major	guanosine monophosphate reductase	0.0079	0.0574	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.007	0.0492	0.0492
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0604	0.0603
Echinococcus granulosus	methyl CpG binding domain protein 2	0.002	0.0058	0.0058
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	0.0075	0.0533	1
Echinococcus multilocularis	zinc finger protein	0.0023	0.0084	0.0084
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0099	0.0098
Schistosoma mansoni	hypothetical protein	0.0301	0.2496	0.2466
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0139	0.1096	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0099	0.0098
Schistosoma mansoni	hypothetical protein	0.0024	0.0095	0.0054
Loa Loa (eye worm)	MH2 domain-containing protein	0.014	0.1098	0.1097
Loa Loa (eye worm)	glutaminase 2	0.0284	0.2352	0.2351
Brugia malayi	Bromodomain containing protein	0.0045	0.0274	0.0273
Loa Loa (eye worm)	PHD-finger family protein	0.0024	0.0095	0.0093
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0079	0.0574	1
Mycobacterium leprae	PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD)	0.0038	0.0212	0.1136
Schistosoma mansoni	methyl-cpg binding protein mbd	0.002	0.0058	0.0018
Brugia malayi	jmjC domain containing protein	0.0044	0.0263	0.0262
Echinococcus multilocularis	lysine specific demethylase 5A	0.0041	0.0244	0.0244
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0055	0.0362	0.0323
Trichomonas vaginalis	set domain proteins, putative	0.0277	0.2292	0.9683
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0033	0.0171	0.017
Toxoplasma gondii	PHD-finger domain-containing protein	0.0034	0.0181	0.1163
Echinococcus granulosus	lysine specific demethylase 5A	0.0044	0.0263	0.0263
Echinococcus granulosus	jumonji domain containing protein	0.0047	0.0297	0.0297
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0099	0.0068
Plasmodium falciparum	phd finger protein, putative	0.0034	0.0181	0.2795
Trypanosoma cruzi	GMP reductase	0.0079	0.0574	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.2365	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0099	0.1096
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0099	0.0098
Brugia malayi	hypothetical protein	0.013	0.1018	0.1017
Entamoeba histolytica	hypothetical protein	0.0042	0.0251	0.0733
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0079	0.0574	1
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	0.0079	0.0574	0.0573
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0312	0.0273
Brugia malayi	GMP reductase	0.0033	0.0171	0.017
Schistosoma mansoni	importin beta-1	0.0028	0.013	0.009
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0035	0.0188	0.1322
Brugia malayi	PHD-finger family protein	0.0029	0.0138	0.0137
Schistosoma mansoni	serine/threonine protein kinase	0.1164	1	1
Echinococcus multilocularis	jumonji domain containing protein	0.0047	0.0297	0.0297
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0099	0.1096
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	0.0079	0.0574	0.2293
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0045	0.0044
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0251	0.0251
Entamoeba histolytica	hypothetical protein	0.0042	0.0251	0.0733
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.0079	0.0574	0.0574
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0301	0.2496	0.2496
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0285	0.2365	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0139	0.1096	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0045	0.0044
Echinococcus multilocularis	survival motor neuron protein 1	0.0241	0.198	0.198
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0243	0.2	0.1999
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0026	0.0114	0.0074
Onchocerca volvulus		0.0277	0.2292	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0099	0.0098
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.013	0.013
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0034	0.0177	0.0177
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0083	0.0804
Echinococcus granulosus	fetal alzheimer antigen falz	0.0026	0.0114	0.0114
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0055	0.0362	0.0323
Trichomonas vaginalis	glutaminase, putative	0.0284	0.2352	0.9944
Plasmodium vivax	hypothetical protein, conserved	0.0034	0.0181	0.2795
Loa Loa (eye worm)	hypothetical protein	0.013	0.1018	0.1017
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.0099	0.0068
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.2365	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0181	0.0141
Brugia malayi	glutaminase DH11.1	0.0284	0.2352	0.2351
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0045	0.0082
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.002	0.0058	0.0058
Schistosoma mansoni	zinc finger protein	0.0023	0.0084	0.0044
Giardia lamblia	Fructose-bisphosphate aldolase	0.0285	0.2365	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0318	0.0317
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0393	0.0392
Brugia malayi	Pre-SET motif family protein	0.0243	0.2	0.1999
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0045	0.0044
Brugia malayi	hypothetical protein	0.0241	0.198	0.1979
Echinococcus granulosus	zinc finger protein	0.0023	0.0084	0.0084
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0055	0.0362	0.0362
Loa Loa (eye worm)	IMP dehydrogenase 1	0.0079	0.0574	0.0573
Echinococcus multilocularis	snurportin 1	0.0301	0.2496	0.2496
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0079	0.0574	0.5073
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0099	0.0068
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0042	0.025	0.025
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0099	0.0234
Echinococcus multilocularis	peregrin	0.0037	0.0205	0.0205
Plasmodium vivax	importin-beta 2, putative	0.0028	0.013	0.1736
Entamoeba histolytica	hypothetical protein	0.0042	0.0251	0.0733
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0099	0.1096
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.2365	1
Echinococcus granulosus	snurportin 1	0.0301	0.2496	0.2496

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 25 ug ml-1	Antiproliferative activity against human LoVo cells	ChEMBL.	20022253
IC50 (functional)	> 100 ug ml-1	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced NO release	ChEMBL.	20022253
IC50 (functional)	> 10 uM	Cytotoxicity in human A549 cells by SRB assay	ChEMBL.	26812172

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	26812172

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: CHEMBL589895

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1089394