TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 381.304 | Formula: C19H25BrO3
H donors: 2 H acceptors: 2 LogP: 3.75 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CO[C@@H]1C[C@@]2(C)C(C3C1c1ccc(cc1CC3)O)C[C@H]([C@@H]2O)Br
InChi: 1S/C19H25BrO3/c1-19-9-16(23-2)17-12-6-4-11(21)7-10(12)3-5-13(17)14(19)8-15(20)18(19)22/h4,6-7,13-18,21-22H,3,5,8-9H2,1-2H3/t13?,14?,15-,16+,17?,18+,19+/m1/s1
InChiKey: FERUVNCWJYIAQM-ZHBXKRGOSA-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
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.031	0.6214	0.6086
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0402	0.0103
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0061	0.0899	0.0798
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0571	0.0339
Echinococcus multilocularis	sodium:myo inositol cotransporter	0.0041	0.0456	0.0178
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0329	0.0377
Echinococcus multilocularis	tar DNA binding protein	0.0255	0.5024	0.6576
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.014	0.0495
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0329	0.076
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.031	0.6214	0.6086
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0329	0.076
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0048	0.0606	0.0694
Schistosoma mansoni	tar DNA-binding protein	0.0255	0.5024	0.6576
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0255	0.5024	0.5751
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0061	0.0899	0.0798
Schistosoma mansoni	inositol transporter	0.0041	0.0456	0.0178
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0329	0.0377
Loa Loa (eye worm)	hypothetical protein	0.0151	0.2809	0.3215
Echinococcus multilocularis	high affinity choline transporter 1	0.0369	0.7469	1
Schistosoma mansoni	tar DNA-binding protein	0.0255	0.5024	0.6576
Brugia malayi	Latrophilin receptor protein 2	0.0048	0.0606	0.0542
Brugia malayi	hypothetical protein	0.0038	0.0402	0.0305
Brugia malayi	GH02984p	0.0369	0.7469	0.8526
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0329	0.1165
Echinococcus granulosus	sodium:glucose cotransporter	0.0041	0.0456	0.0178
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0329	0.5
Loa Loa (eye worm)	hypothetical protein	0.0103	0.1789	0.2048
Schistosoma mansoni	inositol transporter	0.0041	0.0456	0.0178
Brugia malayi	beta-lactamase family protein	0.0035	0.0329	0.022
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0329	0.5
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0329	0.0705
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0329	0.076
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0151	0.2809	0.3215
Brugia malayi	latrophilin 2 splice variant baaae	0.0103	0.1789	0.1919
Echinococcus granulosus	sodium coupled monocarboxylate transporter 1	0.0041	0.0456	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0329	0.0377
Onchocerca volvulus		0.0061	0.0899	0.077
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0151	0.2809	0.3105
Onchocerca volvulus		0.0041	0.0456	0.0321
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0329	0.076
Loa Loa (eye worm)	RNA binding protein	0.0255	0.5024	0.5751
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0329	0.076
Entamoeba histolytica	hypothetical protein	0.0038	0.0402	0.0432
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0571	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0026	0.014	0.016
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0048	0.0606	0.0388
Toxoplasma gondii	transporter, solute:sodium symporter (SSS) family protein	0.0041	0.0456	0.2226
Schistosoma mansoni	tar DNA-binding protein	0.0255	0.5024	0.6576
Entamoeba histolytica	hypothetical protein	0.0038	0.0402	0.0432
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0048	0.0606	0.0388
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0061	0.0899	0.0798
Schistosoma mansoni	hypothetical protein	0.0038	0.0402	0.0103
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.014	0.0323
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0329	0.1165
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0061	0.0899	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0329	0.022
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.031	0.6214	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0571	0.0339
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0571	0.0654
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0369	0.7469	0.855
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.014	0.0495
Loa Loa (eye worm)	hypothetical protein	0.0026	0.014	0.016
Echinococcus granulosus	high affinity choline transporter 1	0.0369	0.7469	1
Schistosoma mansoni	hypothetical protein	0.0048	0.0606	0.0388
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0152	0.2824	1
Schistosoma mansoni	tar DNA-binding protein	0.0255	0.5024	0.6576
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0329	0.076
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0571	0.0502
Brugia malayi	RNA recognition motif domain containing protein	0.0255	0.5024	0.5682
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0152	0.2824	0.6522
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.014	0.0323
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.031	0.6214	0.6086
Entamoeba histolytica	hypothetical protein	0.0038	0.0402	0.0432
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0329	0.0705
Brugia malayi	Pre-SET motif family protein	0.0061	0.0899	0.0883
Schistosoma mansoni	hypothetical protein	0.0048	0.0606	0.0388
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.014	0.0495
Plasmodium vivax	SET domain protein, putative	0.0061	0.0899	1
Schistosoma mansoni	hypothetical protein	0.0103	0.1789	0.2045
Schistosoma mansoni	hypothetical protein	0.0048	0.0606	0.0388
Mycobacterium ulcerans	hypothetical protein	0.0026	0.014	0.0495
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0061	0.0899	0.0798
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0151	0.2809	0.3105
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.014	0.0495
Brugia malayi	beta-lactamase family protein	0.0035	0.0329	0.022
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.031	0.6214	0.6086
Echinococcus granulosus	tar DNA binding protein	0.0255	0.5024	0.6576
Schistosoma mansoni	tar DNA-binding protein	0.0255	0.5024	0.6576
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0048	0.0606	0.0388
Brugia malayi	Pre-SET motif family protein	0.0429	0.8736	1
Brugia malayi	Sodium:solute symporter family protein	0.0041	0.0456	0.0368
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0402	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0026	0.014	0.016
Echinococcus multilocularis	sodium:glucose cotransporter 2	0.0041	0.0456	0.0178
Brugia malayi	TAR-binding protein	0.0255	0.5024	0.5682
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.031	0.6214	0.6086
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0329	0.0377
Entamoeba histolytica	hypothetical protein	0.0038	0.0402	0.0432
Mycobacterium ulcerans	lipase LipD	0.0035	0.0329	0.1165
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0402	0.0103
Echinococcus multilocularis	sodium coupled monocarboxylate transporter 1	0.0041	0.0456	0.0178
Onchocerca volvulus		0.0035	0.0329	0.0192
Trichomonas vaginalis	set domain proteins, putative	0.0488	1	1
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0329	0.076
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0329	0.0377
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0429	0.8736	1
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0329	0.3661
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0061	0.0899	0.0798
Echinococcus granulosus	sodium:glucose cotransporter 2	0.0041	0.0456	0.0178
Schistosoma mansoni	sodium/solute symporter	0.0041	0.0456	0.0178
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0152	0.2824	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.034	0.6854	0.9138
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.031	0.6214	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0329	0.0377
Echinococcus multilocularis	GPCR, family 2	0.0048	0.0606	0.0388
Echinococcus multilocularis	solute carrier family 5	0.0041	0.0456	0.0178
Onchocerca volvulus		0.0035	0.0329	0.0192
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0059	0.0851	0.073
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0329	0.076
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0329	0.5
Treponema pallidum	fructose-bisphosphate aldolase	0.031	0.6214	0.5
Schistosoma mansoni	high-affinity choline transporter	0.0369	0.7469	1
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0329	0.1165
Giardia lamblia	Fructose-bisphosphate aldolase	0.031	0.6214	0.5
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0899	0.1029
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0456	0.0522
Echinococcus granulosus	histone lysine methyltransferase setb	0.0061	0.0899	0.0798
Onchocerca volvulus		0.0035	0.0329	0.0192
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0329	0.076
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.014	0.0495
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0329	0.0377
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0571	0.0339
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0222	0.4331	1
Echinococcus granulosus	GPCR family 2	0.0048	0.0606	0.0388
Brugia malayi	RNA binding protein	0.0255	0.5024	0.5682
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.014	0.0495
Echinococcus granulosus	sodium:myo inositol cotransporter	0.0041	0.0456	0.0178
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.014	0.0495
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0329	0.0377
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0571	0.0339
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0048	0.0606	0.0388
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.031	0.6214	0.6086
Leishmania major	hypothetical protein, conserved	0.0035	0.0329	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0571	0.0339
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0571	0.0339
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0329	0.1165
Echinococcus granulosus	solute carrier family 5	0.0041	0.0456	0.0178
Schistosoma mansoni	hypothetical protein	0.0048	0.0606	0.0388
Brugia malayi	beta-lactamase	0.0035	0.0329	0.022
Loa Loa (eye worm)	TAR-binding protein	0.0255	0.5024	0.5751
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0329	0.076
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0606	0.0694
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0061	0.0899	0.0798
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.031	0.6214	0.6086
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.031	0.6214	0.6086
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0048	0.0606	0.0542

Activities

Activity type	Activity value	Assay description	Source	Reference
RBA (binding)	= 20	Binding affinity at murine estrogen receptor by [3H]-estradiol displacement.	ChEMBL.	8423597

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: 248657

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 152516