TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 434.467 | Formula: C25H27N2O3P
H donors: 0 H acceptors: 1 LogP: 5.51 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=P(/N=C(\N1CCCCC1)/Cc1ccccc1)(Oc1ccccc1)Oc1ccccc1
InChi: 1S/C25H27N2O3P/c28-31(29-23-15-7-2-8-16-23,30-24-17-9-3-10-18-24)26-25(27-19-11-4-12-20-27)21-22-13-5-1-6-14-22/h1-3,5-10,13-18H,4,11-12,19-21H2/b26-25-
InChiKey: GXGQLUZNCVMFDJ-QPLCGJKRSA-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
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0214	0.0812
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.011	0.1443	0.1508
Brugia malayi	beta-lactamase	0.011	0.1443	0.5486
Echinococcus multilocularis	geminin	0.0195	0.2688	0.2809
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0081	0.0085
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0221	0.1307
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0222	0.1311
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0081	0.0085
Echinococcus granulosus	tar DNA binding protein	0.0192	0.2631	0.2749
Schistosoma mansoni	hypothetical protein	0.0016	0.0081	0.0085
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0016	0.0083	0.0324
Plasmodium vivax	hypothetical protein, conserved	0.011	0.1443	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.011	0.1443	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0343	0.0358
Schistosoma mansoni	thyroid hormone receptor	0.0134	0.1799	0.188
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0016	0.0083	0.0316
Trichomonas vaginalis	penicillin-binding protein, putative	0.011	0.1443	1
Brugia malayi	beta-lactamase family protein	0.011	0.1443	0.5486
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0214	0.0685
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0016	0.0083	0.0324
Loa Loa (eye worm)	RNA binding protein	0.0192	0.2631	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.011	0.1443	0.1508
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0123	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0257	0.1561
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0047	0.0534	0.0558
Loa Loa (eye worm)	hypothetical protein	0.011	0.1443	0.5486
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.011	0.1443	0.5486
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0214	0.0685
Trichomonas vaginalis	D-aminoacylase, putative	0.011	0.1443	1
Mycobacterium tuberculosis	Conserved protein	0.011	0.1443	0.135
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0123	0.0468
Toxoplasma gondii	ABC1 family protein	0.011	0.1443	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0261	0.1589
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0109	0.1432	0.1496
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.036	0.2295
Loa Loa (eye worm)	hypothetical protein	0.011	0.1443	0.5486
Mycobacterium ulcerans	hypothetical protein	0.011	0.1443	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0222	0.1311
Mycobacterium tuberculosis	Conserved protein	0.011	0.1443	0.135
Entamoeba histolytica	hypothetical protein	0.0109	0.1432	1
Giardia lamblia	GTOR	0.0047	0.0534	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0343	0.1302
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0124	0.1655	0.1729
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0568	0.2159
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0081	0.0308
Brugia malayi	MH2 domain containing protein	0.0125	0.1673	0.6359
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0047	0.0534	0.2632
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.1443	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.0534	0.3532
Loa Loa (eye worm)	hypothetical protein	0.011	0.1443	0.5486
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0016	0.0083	0.0087
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0214	0.0959
Trichomonas vaginalis	esterase, putative	0.011	0.1443	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0395	0.2544
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0214	0.0812
Echinococcus multilocularis	tar DNA binding protein	0.0192	0.2631	0.2749
Schistosoma mansoni	hypothetical protein	0.0195	0.2688	0.2809
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0214	0.0685
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0568	0.2159
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0222	0.1311
Mycobacterium tuberculosis	Probable lipase LipD	0.011	0.1443	0.135
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0037	0.0396	0.2299
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0047	0.0534	0.3316
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0214	0.0685
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0395	0.2544
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0257	0.1561
Mycobacterium tuberculosis	Probable hydrolase	0.011	0.1443	0.135
Mycobacterium ulcerans	lipase LipD	0.011	0.1443	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0123	0.0015
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.036	0.2295
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0016	0.0083	0.0324
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0047	0.0534	0.3316
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0047	0.0534	0.3316
Brugia malayi	RNA binding protein	0.0192	0.2631	1
Brugia malayi	hypothetical protein	0.0109	0.1432	0.5442
Loa Loa (eye worm)	hypothetical protein	0.011	0.1443	0.5486
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0081	0.0308
Onchocerca volvulus		0.0025	0.0214	0.1479
Loa Loa (eye worm)	phosphatidylinositol 3	0.0016	0.0083	0.0316
Entamoeba histolytica	hypothetical protein	0.0109	0.1432	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0016	0.0083	0.0324
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0214	0.0685
Onchocerca volvulus		0.011	0.1443	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0123	0.0468
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.036	0.2295
Brugia malayi	TAR-binding protein	0.0192	0.2631	1
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0124	0.1655	0.1729
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0123	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.036	0.2295
Leishmania major	hypothetical protein, conserved	0.011	0.1443	1
Trichomonas vaginalis	D-aminoacylase, putative	0.011	0.1443	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.011	0.1443	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0261	0.1589
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0568	0.2159
Echinococcus granulosus	geminin	0.0195	0.2688	0.2809
Loa Loa (eye worm)	hypothetical protein	0.011	0.1443	0.5486
Loa Loa (eye worm)	transcription factor SMAD2	0.0125	0.1673	0.6359
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0047	0.0534	0.3316
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.011	0.1443	0.135
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0214	0.0959
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0214	0.0812
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0214	0.0812
Schistosoma mansoni	tar DNA-binding protein	0.0192	0.2631	0.2749
Schistosoma mansoni	hypothetical protein	0.0016	0.0081	0.0085
Brugia malayi	beta-lactamase family protein	0.011	0.1443	0.5486
Trypanosoma brucei	hypothetical protein, conserved	0.011	0.1443	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0037	0.0396	0.2299
Mycobacterium tuberculosis	Conserved protein	0.011	0.1443	0.135
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0395	0.2544
Entamoeba histolytica	hypothetical protein	0.0109	0.1432	1
Mycobacterium tuberculosis	Probable lipase LipE	0.011	0.1443	0.135
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0395	0.2544
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.0534	0.3532
Mycobacterium ulcerans	beta-lactamase	0.011	0.1443	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0221	0.1307
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0081	0.0085
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0343	0.1302
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.011	0.1443	0.5486
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.011	0.1443	0.135
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0192	0.2631	1
Schistosoma mansoni	tar DNA-binding protein	0.0192	0.2631	0.2749
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.1443	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0081	0.0308
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0081	0.0308
Schistosoma mansoni	hypothetical protein	0.0195	0.2688	0.2809
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0123	0.0468
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0037	0.0396	0.2299
Loa Loa (eye worm)	beta-lactamase	0.011	0.1443	0.5486
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0109	0.1432	0.1496
Brugia malayi	RNA recognition motif domain containing protein	0.0192	0.2631	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0395	0.2544
Mycobacterium tuberculosis	Probable esterase LipL	0.011	0.1443	0.135
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.036	0.2295
Echinococcus granulosus	GPCR family 2	0.0016	0.0081	0.0085
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0221	0.1307
Entamoeba histolytica	hypothetical protein	0.0109	0.1432	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0123	0.0468
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0214	0.0106
Mycobacterium leprae	Probable lipase LipE	0.011	0.1443	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.011	0.1443	0.1508
Schistosoma mansoni	hypothetical protein	0.0016	0.0081	0.0085
Loa Loa (eye worm)	phosphatidylinositol 3	0.0047	0.0534	0.203
Trichomonas vaginalis	D-aminoacylase, putative	0.011	0.1443	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0222	0.1311
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.0534	0.3532
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.036	0.2295
Echinococcus multilocularis	microtubule associated protein 2	0.067	0.9571	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0081	0.0085
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0311	0.1943
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0214	0.0106
Loa Loa (eye worm)	hypothetical protein	0.011	0.1443	0.5486
Echinococcus granulosus	microtubule associated protein 2	0.067	0.9571	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.036	0.2295
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0047	0.0534	0.0558
Mycobacterium ulcerans	esterase/lipase LipP	0.011	0.1443	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0568	0.2159
Schistosoma mansoni	tar DNA-binding protein	0.0192	0.2631	0.2749
Loa Loa (eye worm)	TAR-binding protein	0.0192	0.2631	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0261	0.1589
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0016	0.0083	0.0087
Schistosoma mansoni	hypothetical protein	0.0109	0.1432	0.1496
Mycobacterium leprae	conserved hypothetical protein	0.011	0.1443	1
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0022	0.0176	0.0686
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0296	0.1839
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0214	0.0685
Onchocerca volvulus		0.011	0.1443	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.0435	0.2826
Schistosoma mansoni	tar DNA-binding protein	0.0192	0.2631	0.2749
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0214	0.0685
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0123	0.0468
Onchocerca volvulus		0.011	0.1443	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0016	0.0083	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0214	0.0812
Echinococcus multilocularis	beta LACTamase domain containing family member	0.011	0.1443	0.1508
Schistosoma mansoni	tar DNA-binding protein	0.0192	0.2631	0.2749
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0047	0.0534	0.0558
Schistosoma mansoni	hypothetical protein	0.0124	0.1655	0.1729
Loa Loa (eye worm)	MH2 domain-containing protein	0.0125	0.1673	0.6359
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0047	0.0534	0.203
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0081	0.0085
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0047	0.0534	0.3316
Schistosoma mansoni	microtubule-associated protein tau	0.067	0.9571	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.011	0.1443	0.135
Schistosoma mansoni	transcription factor LCR-F1	0.0109	0.1432	0.1496
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0214	0.0812
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0016	0.0083	0.0087
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0134	0.1799	0.188
Schistosoma mansoni	thyroid hormone receptor	0.0134	0.1799	0.188
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0214	0.0959
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0214	0.0685
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0047	0.0534	0.2632
Schistosoma mansoni	hypothetical protein	0.0016	0.0081	0.0085
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0047	0.0534	0.3316
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0019	0.0137	0.0399

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 24 %	Antiresorptive activity in mouse RAW264.7 cells assessed as inhibition of tartrate-resistant acid phosphatase activity at 10 uM	ChEMBL.	20005100
IC50 (functional)	= 4.2 uM	Antiresorptive activity in mouse RAW264.7 cells assessed as inhibition of tartrate-resistant acid phosphatase activity	ChEMBL.	20005100

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	20005100

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: CHEMBL596057

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 1092224