TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 470.496 | Formula: C22H35N2O7P
H donors: 4 H acceptors: 6 LogP: 2.49 Rotable bonds: 16
Rule of 5 violations (Lipinski): 1
SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)CP(=O)(CNC(=O)OCc1ccccc1)O)C
InChi: 1S/C22H35N2O7P/c1-15(2)10-18(20(25)24-19(21(26)27)11-16(3)4)13-32(29,30)14-23-22(28)31-12-17-8-6-5-7-9-17/h5-9,15-16,18-19H,10-14H2,1-4H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t18-,19+/m1/s1
InChiKey: HGEVDUZPUUOAEB-MOPGFXCFSA-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

Species	Target name	Source	Bibliographic reference
Bacillus thermoproteolyticus	Thermolysin	Starlite/ChEMBL	References

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	latrophilin 2 splice variant baaae	0.0035	0.0239	0.0864
Brugia malayi	glutathione reductase	0.0046	0.0389	0.1404
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0005	0.0006
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0092	0.237
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0000025796	0.0000093126
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0326	0.0326
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0000025796	0.0000063748
Onchocerca volvulus		0.0047	0.0401	0.9524
Trypanosoma brucei	trypanothione reductase	0.0046	0.0389	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0326	0.1175
Echinococcus multilocularis	expressed conserved protein	0.0091	0.0958	0.0958
Leishmania major	trypanothione reductase	0.0046	0.0389	1
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0326	1
Schistosoma mansoni	hypothetical protein	0.0165	0.1914	1
Echinococcus granulosus	survival motor neuron protein 1	0.0232	0.277	0.6845
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0005	0.0006
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.1033	0.1033
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0446	0.1609
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0017	0.0017	0.1815
Plasmodium vivax	glutathione reductase, putative	0.0046	0.0389	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.1033	1
Echinococcus granulosus	tumor protein p63	0.0331	0.4047	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0092	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0000025796	0.0000063748
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0092	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0117	0.1303	0.1703
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0445	0.1607
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0239	0.0864
Echinococcus granulosus	expressed conserved protein	0.0091	0.0958	0.2367
Treponema pallidum	NADH oxidase	0.0016	0	0.5
Plasmodium falciparum	thioredoxin reductase	0.0046	0.0389	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0005	0.0006
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0392	0.0392
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0000025796	0.0000025796
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0392	0.0968
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0401	0.1447
Toxoplasma gondii	thioredoxin reductase	0.0046	0.0389	1
Echinococcus multilocularis	protein patched	0.0041	0.0326	0.0326
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0106	0.1151	0.1505
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0092	0.0333
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0092	0.0333
Trypanosoma cruzi	trypanothione reductase, putative	0.0046	0.0389	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0446	0.1609
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0326	0.0804
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0092	0.012
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0106	0.1151	0.8749
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0401	0.0401
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0017	0.006
Echinococcus multilocularis	geminin	0.0165	0.1914	0.1914
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0392	0.0968
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0092	0.0333
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0017	0.043
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0000025796	0.0000025796
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0017	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0017	0.006
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.1052	0.5496
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0416	0.1503
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0000025796	0.0000093126
Echinococcus multilocularis	survival motor neuron protein 1	0.0232	0.277	0.277
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.0416	0.2174
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0392	0.2047
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0092	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.1033	0.3729
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0392	0.2047
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0092	1
Schistosoma mansoni	hypothetical protein	0.004	0.0306	0.16
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0106	0.1151	0.1505
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0017	0.006
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0092	0.0333
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0092	0.012
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0017	0.043
Schistosoma mansoni	hypothetical protein	0.004	0.0306	0.16
Schistosoma mansoni	patched 1	0.0041	0.0326	0.1701
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0446	0.1609
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0092	0.237
Plasmodium vivax	thioredoxin reductase, putative	0.0046	0.0389	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0239	0.1251
Schistosoma mansoni	hypothetical protein	0.0047	0.0401	0.2094
Loa Loa (eye worm)	thioredoxin reductase	0.0046	0.0389	0.1404
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.1033	0.2553
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0017	0.006
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0392	0.2047
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0106	0.1151	0.1505
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0117	0.1303	0.1703
Mycobacterium tuberculosis	Possible exported protein	0.0612	0.7652	1
Echinococcus granulosus	GPCR family 2	0.0016	0.0000025796	0.0000063748
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0092	0.0333
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0092	0.237
Mycobacterium tuberculosis	Probable oxidoreductase	0.0117	0.1303	0.1703
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0446	0.1609
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0092	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0092	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0138	0.1565	0.3867
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0392	0.0392
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0092	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0016	0	0.5
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0	0.5
Brugia malayi	Thioredoxin reductase	0.0046	0.0389	0.1404
Echinococcus multilocularis	Niemann Pick C1 protein	0.0138	0.1565	0.1565
Plasmodium falciparum	glutathione reductase	0.0046	0.0389	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0392	0.1415
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0017	1
Brugia malayi	hypothetical protein	0.0232	0.277	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0106	0.1151	0.1505
Onchocerca volvulus		0.0048	0.0416	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0092	0.0333
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0005	0.0006
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0000025796	0.0000025796
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1033	0.3729
Echinococcus granulosus	thioredoxin glutathione reductase	0.0046	0.0389	0.0961
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0017	0.006
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0046	0.0389	0.0508
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0326	0.0804
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0106	0.1151	0.1505
Schistosoma mansoni	hypothetical protein	0.004	0.0306	0.16
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0117	0.1303	1
Echinococcus multilocularis	tumor protein p63	0.0331	0.4047	0.4047
Loa Loa (eye worm)	hypothetical protein	0.0232	0.277	1
Echinococcus granulosus	geminin	0.0165	0.1914	0.4731
Mycobacterium tuberculosis	Probable reductase	0.0106	0.1151	0.1505
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0046	0.0389	0.0389
Schistosoma mansoni	hypothetical protein	0.0165	0.1914	1
Schistosoma mansoni	hypothetical protein	0.004	0.0306	0.16
Brugia malayi	CHE-14 protein	0.0041	0.0326	0.1175
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0392	0.1415
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0092	1
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0401	0.2094
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0326	0.1175
Loa Loa (eye worm)	glutathione reductase	0.0046	0.0389	0.1404

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 11 nM	Competitive inhibition of thermolysin evaluated using the substrate FAGLA (Sigma); Competitive binding observed	ChEMBL.	12443790

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: CHEMBL1160980

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1136461