TDR Targets

Basic information

Technical information

TDR Targets ID: 181251
Name: 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benz ene-1,2-diol
MW: 241.284 | Formula: C12H19NO4
H donors: 4 H acceptors: 3 LogP: 0.93 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC(COc1ccc(c(c1)O)O)CNC(C)C
InChi: 1S/C12H19NO4/c1-8(2)13-6-9(14)7-17-10-3-4-11(15)12(16)5-10/h3-5,8-9,13-16H,6-7H2,1-2H3
InChiKey: BTOQOGYPRARWDT-UHFFFAOYSA-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

4-[2-hydroxy-3-(isopropylamino)propoxy]benzene-1,2-diol
4-[2-hydroxy-3-(isopropylamino)propoxy]pyrocatechol

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
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0136	0.0186	0.0167
Schistosoma mansoni	hypothetical protein	0.0172	0.0247	0.0228
Toxoplasma gondii	Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase	0.0159	0.0224	0.1135
Loa Loa (eye worm)	hypothetical protein	0.0248	0.0376	0.0354
Toxoplasma gondii	mono- or diacylglycerol acyltransferase	0.0203	0.0299	0.1654
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0916	0.1499	0.1483
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.043	0.0681	0.0659
Brugia malayi	MBOAT family protein	0.0136	0.0186	0.0186
Schistosoma mansoni	zinc finger protein	0.0136	0.0186	0.0167
Echinococcus multilocularis	sterol O acyltransferase 1	0.0136	0.0186	0.0167
Schistosoma mansoni	bromodomain containing protein	0.0064	0.0065	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0467	0.0744	0.0723
Schistosoma mansoni	hypothetical protein	0.0172	0.0247	0.0228
Brugia malayi	Pre-SET motif family protein	0.0062	0.0061	0.0061
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0136	0.0186	0.0167
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0136	0.0186	0.0167
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0079	0.009	0.0072
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.0916	0.1499	1
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0136	0.0186	0.0167
Brugia malayi	MBOAT family protein	0.0136	0.0186	0.0186
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0136	0.0186	0.0167
Echinococcus multilocularis	alpha 1,3 mannosyl glycoprotein	0.0467	0.0744	0.0727
Echinococcus granulosus	alpha 16 mannosyl glycoprotein	0.5967	1	1
Brugia malayi	Pre-SET motif family protein	0.043	0.0681	0.0681
Onchocerca volvulus		0.0916	0.1499	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0019	0.0000077638
Leishmania major	hypothetical protein, unknown function,protein, unknown function	0.0203	0.0299	0.0861
Trichomonas vaginalis	conserved hypothetical protein	0.0344	0.0537	0.5907
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.0203	0.0299	0.0861
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0027	0.0004
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0808	0.1317	0.1301
Trichomonas vaginalis	conserved hypothetical protein	0.021	0.0311	0.2102
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0136	0.0186	0.0167
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0808	0.1317	0.8734
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0136	0.0186	1
Brugia malayi	Hhat protein	0.0136	0.0186	0.0186
Toxoplasma gondii	diacylglycerol acyltransferase	0.0203	0.0299	0.1654
Trypanosoma brucei	diacylglycerol acyltransferase, putative	0.0203	0.0299	0.0861
Echinococcus granulosus	geminin	0.0172	0.0247	0.0228
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0136	0.0186	0.0167
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0136	0.0186	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0079	0.009	0.0068
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0059	0.0057	0.0039
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0136	0.0186	0.0167
Onchocerca volvulus		0.0062	0.0061	0.0127
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0136	0.0186	1
Toxoplasma gondii	hypothetical protein	0.0134	0.0184	0.0852
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0136	0.0186	0.0163
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0136	0.0186	0.0167
Trichomonas vaginalis	conserved hypothetical protein	0.0344	0.0537	0.5907
Brugia malayi	MBOAT family protein	0.0136	0.0186	0.0186
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0062	0.0061	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0672	0.1089	0.1068
Loa Loa (eye worm)	MBOAT family protein	0.0136	0.0186	0.0163
Echinococcus multilocularis	alpha 1,6 mannosyl glycoprotein	0.5967	1	1
Mycobacterium ulcerans	hypothetical protein	0.0203	0.0299	0.5
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0078	0.0055
Schistosoma mansoni	diacylglycerol O-acyltransferase	0.0203	0.0299	0.0281
Trichomonas vaginalis	conserved hypothetical protein	0.0344	0.0537	0.5907
Trypanosoma brucei	diacylglycerol acyltransferase, putative	0.0916	0.1499	1
Onchocerca volvulus		0.0136	0.0186	0.0983
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0136	0.0186	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0186	0.0163
Schistosoma mansoni	diacylglycerol O-acyltransferase	0.0203	0.0299	0.0281
Echinococcus granulosus	histone lysine methyltransferase setb	0.0079	0.009	0.0072
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0808	0.1317	1
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0136	0.0186	0.0167
Echinococcus granulosus	survival motor neuron protein 1	0.0248	0.0376	0.0358
Loa Loa (eye worm)	MBOAT family protein	0.0136	0.0186	0.0163
Toxoplasma gondii	dgat2l1-prov protein	0.0916	0.1499	1
Loa Loa (eye worm)	MBOAT family protein	0.0136	0.0186	0.0163
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0079	0.009	0.0072
Echinococcus granulosus	sterol O acyltransferase 1	0.0136	0.0186	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0186	0.0163
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0136	0.0186	0.0167
Leishmania major	diacylglycerol acyltransferase, putative	0.0203	0.0299	0.0861
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0916	0.1499	0.1479
Brugia malayi	diacylglycerol acyltransferase	0.0808	0.1317	0.1317
Schistosoma mansoni	hypothetical protein	0.0203	0.0299	0.0281
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0136	0.0186	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0467	0.0744	0.0723
Schistosoma mansoni	hypothetical protein	0.0136	0.0186	0.0167
Echinococcus multilocularis	survival motor neuron protein 1	0.0248	0.0376	0.0358
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0136	0.0186	0.0167
Schistosoma mansoni	hypothetical protein	0.0051	0.0043	0.0024
Trichomonas vaginalis	conserved hypothetical protein	0.0344	0.0537	0.5907
Treponema pallidum	alginate O-acetylation protein (algI)	0.0136	0.0186	0.5
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0808	0.1317	0.1301
Trichomonas vaginalis	conserved hypothetical protein	0.0344	0.0537	0.5907
Brugia malayi	MBOAT family protein	0.0136	0.0186	0.0186
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0079	0.009	0.0072
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0808	0.1317	0.1301
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0136	0.0186	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0186	0.0163
Brugia malayi	Bromodomain containing protein	0.0039	0.0023	0.0023
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0808	0.1317	0.5
Echinococcus multilocularis	geminin	0.0172	0.0247	0.0228
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0136	0.0186	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0224	0.0202
Loa Loa (eye worm)	hhat protein	0.0136	0.0186	0.0163
Schistosoma mansoni	alpha-13-mannosyl-glycoprotein beta-1 2-n-acetylglucosaminyltransferase	0.0467	0.0744	0.0727
Trichomonas vaginalis	conserved hypothetical protein	0.0344	0.0537	0.5907
Brugia malayi	hypothetical protein	0.0036	0.0019	0.0019
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0136	0.0186	0.0167
Echinococcus granulosus	alpha 13 mannosyl glycoprotein	0.0467	0.0744	0.0727
Loa Loa (eye worm)	hhat protein	0.0136	0.0186	0.0163
Trichomonas vaginalis	set domain proteins, putative	0.0489	0.0781	1
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0136	0.0186	0.0167
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0019	0.0000077638
Entamoeba histolytica	vacuolar protein sorting 26	0.0136	0.0186	1
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0808	0.1317	0.1297
Entamoeba histolytica	hypothetical protein	0.0136	0.0186	1
Brugia malayi	Glycosylation related protein 12, isoform	0.0159	0.0224	0.0224
Toxoplasma gondii	hypothetical protein	0.0136	0.0186	0.0868
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0808	0.1317	0.8734
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0062	0.0061	0.0042
Leishmania major	diacylglycerol acyltransferase, putative	0.0203	0.0299	0.0861
Brugia malayi	GNT-I family protein	0.0467	0.0744	0.0744
Trichomonas vaginalis	conserved hypothetical protein	0.0344	0.0537	0.5907
Schistosoma mansoni	survival motor neuron protein	0.0051	0.0043	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0186	0.0163
Brugia malayi	hypothetical protein	0.0248	0.0376	0.0376
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.0916	0.1499	1
Schistosoma mansoni	beta-12-n-acetylglucosaminyltransferase II	0.5967	1	1
Brugia malayi	diacylglycerol acyltransferase family protein	0.0916	0.1499	0.1499
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.0203	0.0299	0.0861
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.0043	0.0043
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0061	0.0059	0.0041
Leishmania major	diacylglycerol acyltransferase, putative	0.0916	0.1499	1
Brugia malayi	Bromodomain containing protein	0.0076	0.0085	0.0085
Brugia malayi	MBOAT family protein	0.0136	0.0186	0.0186
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0062	0.0061	0.0042
Loa Loa (eye worm)	hypothetical protein	0.5967	1	1
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.0203	0.0299	0.0861
Entamoeba histolytica	hypothetical protein, conserved	0.0136	0.0186	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.003	0.0007
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.0203	0.0299	0.0861
Onchocerca volvulus		0.0489	0.0781	0.5067
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0061	0.0059	0.0041
Schistosoma mansoni	sterol O-acyltransferase 1	0.0136	0.0186	0.0167
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0136	0.0186	1
Trichomonas vaginalis	conserved hypothetical protein	0.0344	0.0537	0.5907

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 1.2 nM kg-1	Effective dose of the compound required for the maximum heart rate in anesthetized dogs.	ChEMBL.	6115058
ED50 (functional)	= 1.2 nM kg-1	Effective dose of the compound required for the maximum hind limb perfusion pressure(HLPP) in anesthetized dogs.	ChEMBL.	6115058
ISA (functional)	= 100 %	Intrinsic sympathomimetic activity (ISA, calculated as the percent of maximum change in heart rate (HR)	ChEMBL.	6115058
ISA (functional)	= 100 %	Intrinsic sympathomimetic activity (ISA), calculated as the percent of maximum change in hind limb perfusion pressure (HLPP)	ChEMBL.	6115058
Selectivity (functional)	= 1	Selectivity is expressed as the ratio of ED50 on hind limb perfusion pressure to the ED50 on heart rate	ChEMBL.	6115058

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

PubChem: 430202

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 181251