TDR Targets

Basic information

Technical information

TDR Targets ID: 187310
Name: [3-amino-2-(4-chlorophenyl)-2-hydroxypropyl]- butylphosphinic acid
MW: 305.738 | Formula: C13H21ClNO3P
H donors: 3 H acceptors: 3 LogP: -1.78 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: NCC(c1ccc(cc1)Cl)(CP(=O)(CCCC)O)O
InChi: 1S/C13H21ClNO3P/c1-2-3-8-19(17,18)10-13(16,9-15)11-4-6-12(14)7-5-11/h4-7,16H,2-3,8-10,15H2,1H3,(H,17,18)
InChiKey: KHMHPHVZKJRYNS-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

[3-amino-2-(4-chlorophenyl)-2-hydroxy-propyl]-butyl-phosphinic acid
[3-azanyl-2-(4-chlorophenyl)-2-hydroxy-propyl]-butyl-phosphinic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	GABA-B receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	receptor family ligand binding region containing protein	Get druggable targets OG5_132256	All targets in OG5_132256
Brugia malayi	Receptor family ligand binding region containing protein	Get druggable targets OG5_132256	All targets in OG5_132256

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
Echinococcus granulosus	phosphoglycerate mutase	0.0039	0.0087	0.0087
Onchocerca volvulus		0.2309	1	1
Trypanosoma cruzi	phosphoglycerate mutase family member 5, putative	0.0039	0.0087	0.0087
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0039	0.0087	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0076	0.0076
Mycobacterium ulcerans	phosphoglycerate mutase	0.0039	0.0087	0.0148
Chlamydia trachomatis	2,3-bisphosphoglycerate-dependent phosphoglycerate mutase	0.0039	0.0087	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2309	1	1
Mycobacterium ulcerans	phosphoglyceromutase	0.0039	0.0087	0.0148
Trypanosoma brucei	phosphoglycerate mutase protein, putative	0.0039	0.0087	0.0087
Echinococcus granulosus	phosphoglycerate mutase	0.0039	0.0087	0.0087
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0039	0.0087	0.0087
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0076	0.0814
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0076	0.013
Mycobacterium leprae	POSSIBLE HYDROLASE MUTT1	0.0039	0.0087	1
Schistosoma mansoni	hypothetical protein	0.0039	0.0087	0.0087
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0087	1
Leishmania major	hypothetical protein, conserved	0.0039	0.0087	0.0087
Mycobacterium ulcerans	bifunctional RNase H/acid phosphatase	0.0039	0.0087	0.0148
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0039	0.0087	1
Echinococcus granulosus	phosphoglycerate mutase	0.0039	0.0087	0.0087
Onchocerca volvulus		0.0039	0.0087	0.0011
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0039	0.0087	0.0087
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0076	0.0814
Mycobacterium ulcerans	acid phosphatase	0.0039	0.0087	0.0148
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0076	0.0076
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0076	0.0814
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0076	0.0814
Brugia malayi	phosphoglycerate mutase family protein	0.0039	0.0087	0.1644
Mycobacterium leprae	probable isochorismate synthase EntC	0.0039	0.0087	1
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.014	0.0529	0.0529
Trypanosoma cruzi	glycerolphosphate mutase, putative	0.0039	0.0087	0.0087
Toxoplasma gondii	ABC1 family protein	0.0036	0.0076	0.8758
Plasmodium vivax	phosphoglycerate mutase, putative	0.0039	0.0087	1
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0039	0.0087	0.0087
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0039	0.0087	0.0087
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.227	0.983	0.983
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0985	0.4219	0.4219
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0076	0.0076
Leishmania major	phosphoglycerate mutase, putative	0.0039	0.0087	0.0087
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0039	0.0087	1
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.227	0.983	0.983
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0076	0.013
Trypanosoma cruzi	phosphoglycerate mutase, putative	0.0039	0.0087	0.0087
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0039	0.0087	0.0148
Schistosoma mansoni	hypothetical protein	0.0039	0.0087	0.0087
Schistosoma mansoni	hypothetical protein	0.0039	0.0087	0.0087
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0076	0.8758
Mycobacterium ulcerans	hydrolase MutT1	0.0039	0.0087	0.0148
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0076	0.8758
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0076	0.8758
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0985	0.4219	0.4219
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.227	0.983	0.983
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0087	1
Echinococcus multilocularis	phosphoglycerate mutase	0.0039	0.0087	0.0087
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0076	0.0814
Mycobacterium ulcerans	phosphohistidine phosphatase SixA	0.0039	0.0087	0.0148
Brugia malayi	beta-lactamase family protein	0.0036	0.0076	0.144
Toxoplasma gondii	phosphoglycerate mutase	0.0039	0.0087	1
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2309	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0076	0.0076
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0076	0.0814
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0039	0.0087	0.093
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0076	0.013
Brugia malayi	beta-lactamase	0.0036	0.0076	0.144
Leishmania major	glycerolphosphate mutase, putative	0.0039	0.0087	0.0087
Mycobacterium ulcerans	lipase LipD	0.0036	0.0076	0.013
Mycobacterium tuberculosis	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0039	0.0087	0.093
Toxoplasma gondii	phosphoglycerate mutase PGMII	0.0039	0.0087	1
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0087	0.0148
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2309	1	1
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0039	0.0087	0.0087
Schistosoma mansoni	hypothetical protein	0.0039	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0087	0.0087
Brugia malayi	phosphoglycerate mutase family protein	0.0039	0.0087	0.1644
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0076	0.0076
Loa Loa (eye worm)	phosphoglycerate mutase	0.0039	0.0087	0.0087
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2309	1	1
Onchocerca volvulus	Protein UBASH3A homolog	0.0039	0.0087	0.0011
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.2309	1	1
Leishmania major	fructose-6-phosphate2-kinase/fructose-2,6-bisph os phatase-likeprotein	0.0039	0.0087	0.0087
Trypanosoma cruzi	phosphoglycerate mutase, putative	0.0039	0.0087	0.0087
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0039	0.0087	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0076	0.8758
Schistosoma mansoni	6-phosphofructokinase	0.2309	1	1
Giardia lamblia	Hypothetical protein	0.1362	0.5868	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0087	1
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0039	0.0087	0.0087
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0039	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0076	0.0076
Onchocerca volvulus	Protein UBASH3A homolog	0.0039	0.0087	0.0011
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0076	0.8758
Trypanosoma brucei	phosphoglycerate mutase, putative	0.0039	0.0087	0.0087
Onchocerca volvulus		0.0039	0.0087	0.0011
Schistosoma mansoni	phosphoglycerate mutase	0.0039	0.0087	0.0087
Mycobacterium tuberculosis	Possible hydrolase MutT1	0.0039	0.0087	0.093
Schistosoma mansoni	phosphoglycerate mutase	0.0039	0.0087	0.0087
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.1362	0.5868	1
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0039	0.0087	0.0087
Mycobacterium tuberculosis	Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM)	0.0039	0.0087	0.093
Echinococcus granulosus	phosphoglycerate mutase	0.0039	0.0087	0.0087
Echinococcus multilocularis	phosphoglycerate mutase	0.0039	0.0087	0.0087
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0039	0.0087	1
Loa Loa (eye worm)	hypothetical protein	0.1323	0.5697	0.5697
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0039	0.0087	1
Trypanosoma cruzi	glycerolphosphate mutase, putative	0.0039	0.0087	0.0087
Entamoeba histolytica	phosphoglycerate mutase family protein. putative	0.0039	0.0087	0.0148
Trypanosoma cruzi	phosphoglycerate mutase protein, putative	0.0039	0.0087	0.0087
Mycobacterium tuberculosis	PE-PGRS family protein PE_PGRS11	0.0039	0.0087	0.093
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0039	0.0087	1
Plasmodium falciparum	phosphoglycerate mutase, putative	0.0039	0.0087	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0039	0.0087	0.0087
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.0985	0.4219	0.4219
Mycobacterium ulcerans	lipoprotein LpqD	0.0039	0.0087	0.0148
Trypanosoma brucei	Serine/threonine-protein phosphatase PGAM5, mitochondrial, putative	0.0039	0.0087	0.0087
Mycobacterium ulcerans	hypothetical protein	0.1362	0.5868	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0076	0.0076
Leishmania major	hypothetical protein, unknown function	0.0039	0.0087	0.0087
Plasmodium falciparum	phosphoglucomutase-2	0.0039	0.0087	1
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0039	0.0087	0.0087
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0087	0.093
Trypanosoma cruzi	phosphoglycerate mutase protein, putative	0.0039	0.0087	0.0087
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.227	0.983	0.983
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0087	0.093
Leishmania major	phosphoglycerate mutase family member 5, putative	0.0039	0.0087	0.0087
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0039	0.0087	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0076	0.144
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0076	0.0076
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0039	0.0087	0.0087
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0076	0.0814
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0087	0.0148
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0039	0.0087	0.0148
Mycobacterium tuberculosis	Glucosyl-3-phosphoglycerate phosphatase GpgP	0.0039	0.0087	0.093
Echinococcus multilocularis	phosphoglycerate mutase	0.0039	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0076	0.0076
Echinococcus granulosus	phosphoglycerate mutase	0.0039	0.0087	0.0087
Leishmania major	hypothetical protein, conserved	0.0039	0.0087	0.0087
Trypanosoma cruzi	phosphoglycerate mutase family member 5, putative	0.0039	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0076	0.0076
Leishmania major	phosphoglycerate mutase protein, putative	0.0039	0.0087	0.0087
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqD	0.0039	0.0087	0.093
Trichomonas vaginalis	esterase, putative	0.0036	0.0076	0.8758
Leishmania major	hypothetical protein, conserved	0.0039	0.0087	0.0087
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0076	0.0814
Brugia malayi	UBASH3A protein homolog	0.0039	0.0087	0.1644
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0985	0.4219	0.4219
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0076	0.0076
Plasmodium vivax	phosphoglucomutase-2, putative	0.0039	0.0087	1
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0087	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0076	0.013
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0087	0.0087
Onchocerca volvulus		0.0039	0.0087	0.0011
Schistosoma mansoni	hypothetical protein	0.0039	0.0087	0.0087
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0039	0.0087	0.0087
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0076	0.8758
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0039	0.0087	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0087	0.0087
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.227	0.983	0.983
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0076	0.0076
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0039	0.0087	0.0087
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0039	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.2309	1	1
Mycobacterium leprae	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0039	0.0087	1
Echinococcus multilocularis	phosphoglycerate mutase	0.0039	0.0087	0.0087
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.1362	0.5868	1
Leishmania major	hypothetical protein, conserved	0.0036	0.0076	0.0076
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0039	0.0087	0.0087
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0076	0.0814
Brugia malayi	Receptor family ligand binding region containing protein	0.014	0.0529	1
Onchocerca volvulus	Protein UBASH3A homolog	0.0039	0.0087	0.0011
Mycobacterium leprae	Possible phosphoglycerate mutase	0.0039	0.0087	1
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM)	0.0039	0.0087	1
Giardia lamblia	Hypothetical protein	0.1362	0.5868	1
Schistosoma mansoni	hypothetical protein	0.0039	0.0087	0.0087
Echinococcus multilocularis	phosphoglycerate mutase	0.0039	0.0087	0.0087
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0076	0.0076
Trypanosoma brucei	glycerolphosphate mutase, putative	0.0039	0.0087	0.0087
Onchocerca volvulus	Protein UBASH3A homolog	0.0039	0.0087	0.0011
Echinococcus multilocularis	phosphoglycerate mutase	0.0039	0.0087	0.0087
Brugia malayi	beta-lactamase family protein	0.0036	0.0076	0.144
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0076	0.0814
Mycobacterium ulcerans	phosphoglycerate mutase	0.0039	0.0087	0.0148
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0233	0.0935	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0076	0.0076
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0076	0.0076
Treponema pallidum	phosphoglyceromutase	0.0039	0.0087	1
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0087	1
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE)	0.0039	0.0087	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC150 (functional)	= 45 uM	The compound was tested for enhancement of electrically induced release of [3H]-GABA from rat cortical slices.	ChEMBL.	7650685
IC50 (binding)	= 7 uM	Inhibition of binding of [3H]-CGP-27,492 to gamma-aminobutyric acid type B receptor of rat cortex.	ChEMBL.	7650685
IC50 (binding)	= 7 uM	Inhibition of binding of [3H]-CGP-27,492 to gamma-aminobutyric acid type B receptor of rat cortex.	ChEMBL.	7650685

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: CHEMBL321688
PubChem: 9882973

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 187310