TDR Targets

Basic information

Technical information

TDR Targets ID: 1449787
Name: MLS000105637
MW: 226.252 | Formula: C12H19O2P
H donors: 1 H acceptors: 2 LogP: 2.78 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCP(=O)(c1ccccc1)O
InChi: 1S/C12H19O2P/c1-2-3-4-8-11-15(13,14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,13,14)
InChiKey: WYEQXLRSNZWGQD-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

SMR000102615
ZINC02485724
ZINC02485725

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	geminin	0.0367	0.4467	0.4467
Loa Loa (eye worm)	pax transcription factor protein 2	0.0287	0.3417	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0034	0.0127	0.0127
Schistosoma mansoni	hypothetical protein	0.0367	0.4467	1
Schistosoma mansoni	hypothetical protein	0.0367	0.4467	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0034	0.0127	0.0284
Brugia malayi	MH2 domain containing protein	0.0117	0.12	0.3352
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0082	0.0082
Entamoeba histolytica	hypothetical protein	0.0078	0.0697	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0247	0.0495
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.04	0.04
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0548	0.1397
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.04	0.04
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0034	0.0127	0.0127
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.04	0.0896
Entamoeba histolytica	hypothetical protein	0.0078	0.0697	0.5
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0247	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0097	0.0949	0.2601
Echinococcus granulosus	geminin	0.0367	0.4467	1
Brugia malayi	Pax transcription factor protein 2	0.0287	0.3417	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0078	0.0697	0.0697
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.0247	0.0379
Toxoplasma gondii	1,3-beta-glucan synthase component protein	0.042	0.515	1
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0247	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0247	0.0495
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0034	0.0127	0.0127
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0247	0.0379
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0247	0.0247
Schistosoma mansoni	hypothetical protein	0.0031	0.0082	0.0184
Leishmania major	hypothetical protein, conserved	0.0043	0.0247	0.4519
Plasmodium vivax	ataxin-2 like protein, putative	0.0055	0.0393	1
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0247	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0082	0.0184
Onchocerca volvulus		0.0287	0.3417	1
Brugia malayi	hypothetical protein	0.0055	0.0393	0.0931
Brugia malayi	latrophilin 2 splice variant baaae	0.0067	0.0548	0.1397
Trichomonas vaginalis	esterase, putative	0.0043	0.0247	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0393	0.0931
Schistosoma mansoni	transcription factor LCR-F1	0.0078	0.0697	0.156
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0247	0.5
Mycobacterium ulcerans	lipase LipD	0.0043	0.0247	0.5
Toxoplasma gondii	LsmAD domain-containing protein	0.0055	0.0393	0.0529
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0082	0.0184
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0247	0.0553
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0082	0.0082
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0247	0.4519
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0247	0.0495
Brugia malayi	hypothetical protein	0.0078	0.0697	0.1844
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.04	0.0954
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0247	0.4519
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.0247	0.0379
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0247	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0034	0.0127	0.0127
Brugia malayi	Isocitrate dehydrogenase	0.0034	0.0127	0.0135
Brugia malayi	beta-lactamase	0.0043	0.0247	0.0495
Plasmodium falciparum	ataxin-2 like protein, putative	0.0055	0.0393	1
Brugia malayi	isocitrate dehydrogenase	0.0034	0.0127	0.0135
Toxoplasma gondii	ABC1 family protein	0.0043	0.0247	0.0239
Schistosoma mansoni	hypothetical protein	0.0031	0.0082	0.0184
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0247	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0247	0.5
Brugia malayi	beta-lactamase family protein	0.0043	0.0247	0.0495
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0247	0.4519
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0247	0.0495
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0949	0.2601
Trypanosoma cruzi	PAB1-binding protein , putative	0.0055	0.0393	1
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0247	0.0379
Schistosoma mansoni	hypothetical protein	0.0031	0.0082	0.0184
Trypanosoma cruzi	PAB1-binding protein , putative	0.0055	0.0393	1
Schistosoma mansoni	hypothetical protein	0.0067	0.0548	0.1227
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0247	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.04	0.0896
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0247	0.0495
Entamoeba histolytica	hypothetical protein	0.0078	0.0697	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0247	0.0553
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.0247	0.0379
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.12	0.3352
Brugia malayi	beta-lactamase family protein	0.0043	0.0247	0.0495
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0034	0.0127	0.0284
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.04	0.0896
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0247	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.3299	1
Echinococcus granulosus	GPCR family 2	0.0031	0.0082	0.0184
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0247	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.04	0.0896
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0097	0.0949	0.2601
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0247	0.0553
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.04	0.0954
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.04	0.0896
Plasmodium falciparum	ataxin-2 like protein, putative	0.0055	0.0393	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.0247	0.0379
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0034	0.0127	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0247	0.0495
Schistosoma mansoni	hypothetical protein	0.0031	0.0082	0.0184
Leishmania major	hypothetical protein, conserved	0.0055	0.0393	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0247	0.0495
Echinococcus multilocularis	isocitrate dehydrogenase	0.0034	0.0127	0.0127
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0247	0.0495
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0247	0.4519
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0247	0.5
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.0247	0.0379
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.0247	0.0379
Schistosoma mansoni	hypothetical protein	0.0078	0.0697	0.156
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0082	0.0082
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.0247	0.0379
Trypanosoma brucei	PAB1-binding protein , putative	0.0055	0.0393	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0078	0.0697	0.156
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.12	0.3352
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0247	0.0379
Brugia malayi	hypothetical protein	0.0035	0.014	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0247	0.0495
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0097	0.0949	0.2601
Entamoeba histolytica	hypothetical protein	0.0078	0.0697	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.7943 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1585111

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1449787