TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 617.435 | Formula: C26H33Cl2N3O8P-
H donors: 4 H acceptors: 6 LogP: 3.71 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: CC[C@@H]([C@@H](C(=O)NC(C(=O)NCC(=O)O)Cc1ccc(cc1)OCc1cc(Cl)cc(c1)Cl)NP(=O)(OCC)[O-])C
InChi: 1S/C26H34Cl2N3O8P/c1-4-16(3)24(31-40(36,37)39-5-2)26(35)30-22(25(34)29-14-23(32)33)12-17-6-8-21(9-7-17)38-15-18-10-19(27)13-20(28)11-18/h6-11,13,16,22,24H,4-5,12,14-15H2,1-3H3,(H,29,34)(H,30,35)(H,32,33)(H2,31,36,37)/p-1/t16-,22?,24-/m0/s1
InChiKey: PBJVRNRBXYSPTD-PFBXYLCDSA-M

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
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0208	0.216
Plasmodium falciparum	glutathione reductase	0.0088	0.0965	1
Schistosoma mansoni	hypothetical protein	0.0048	0.0295	0.07
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0208	0.0447
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0222	0.3231	0.3231
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0088	0.0965	0.0965
Mycobacterium ulcerans	lipase LipD	0.0043	0.0208	0.0208
Echinococcus granulosus	caspase 2	0.0068	0.0641	0.6221
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.0359	0.3481
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0359	0.0851
Loa Loa (eye worm)	cytochrome P450 family protein	0.0057	0.0443	0.3176
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0222	0.3231	0.3087
Onchocerca volvulus	Cell death protein 3 homolog	0.0068	0.0641	1
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0048	0.0295	0.2861
Echinococcus granulosus	apoptotic protease activating factor 1	0.0048	0.0295	0.2861
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.02	0.2856	0.2856
Echinococcus multilocularis	caspase 2	0.0068	0.0641	0.6221
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.02	0.2856	0.2704
Mycobacterium ulcerans	isocitrate lyase Icl	0.042	0.6561	0.6561
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.0359	0.2195
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0208	0.0208
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0208	0.216
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0048	0.0292	0.0292
Mycobacterium ulcerans	isocitrate lyase AceAb	0.042	0.6561	0.6561
Loa Loa (eye worm)	thioredoxin reductase	0.0088	0.0965	0.923
Brugia malayi	beta-lactamase	0.0043	0.0208	0.2021
Brugia malayi	beta-lactamase family protein	0.0043	0.0208	0.2021
Brugia malayi	hypothetical protein	0.0048	0.0295	0.2861
Trypanosoma brucei	trypanothione reductase	0.0088	0.0965	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0295	0.1453
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0208	0.0208
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0092	0.1031	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0208	0.0447
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0064	0.0569	0.5521
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0208	0.0447
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0359	0.3481
Plasmodium vivax	thioredoxin reductase, putative	0.0088	0.0965	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0208	0.2021
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.02	0.2856	0.2856
Plasmodium vivax	glutathione reductase, putative	0.0088	0.0965	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0208	0.0208
Brugia malayi	Cell death protein 3 precursor	0.0068	0.0641	0.6221
Treponema pallidum	NADH oxidase	0.003	0	0.5
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.0208	0.0208
Brugia malayi	glutathione reductase	0.0088	0.0965	0.9357
Mycobacterium tuberculosis	Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl)	0.042	0.6561	0.6561
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0208	0.0208
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0208	0.0494
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0359	0.0851
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0208	0.216
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0208	1
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0092	0.1031	1
Trichomonas vaginalis	esterase, putative	0.0043	0.0208	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0064	0.0569	0.5521
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.0208	0.0208
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0222	0.3231	0.3231
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0092	0.1031	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0208	0.0494
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0208	0.2021
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.0485	0.3663
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.003	0	0.5
Schistosoma mansoni	caspase-7 (C14 family)	0.0068	0.0641	0.1521
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0359	0.0851
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0208	0.0208
Mycobacterium tuberculosis	Probable reductase	0.02	0.2856	0.2856
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0273	0.4088	0.4088
Brugia malayi	Thioredoxin reductase	0.0088	0.0965	0.9357
Toxoplasma gondii	ABC1 family protein	0.0043	0.0208	0.216
Loa Loa (eye worm)	glutathione reductase	0.0088	0.0965	0.923
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.0208	0.0208
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0208	0.0208
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0359	0.3481
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0208	0.0447
Brugia malayi	Cytochrome P450 family protein	0.0057	0.0443	0.43
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0641	0.5476
Leishmania major	trypanothione reductase	0.0088	0.0965	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.003	0	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0208	0.216
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.02	0.2856	0.2856
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0208	0.0447
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.017	0.1648
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0208	0.0447
Mycobacterium tuberculosis	Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl)	0.042	0.6561	0.6561
Mycobacterium ulcerans	naphthoate synthase	0.0624	1	1
Leishmania major	hypothetical protein, conserved	0.0043	0.0208	0.216
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.0485	0.4707
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.003	0	0.5
Mycobacterium leprae	PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL)	0.042	0.6561	0.6488
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.0208	0.0208
Echinococcus granulosus	thioredoxin glutathione reductase	0.0089	0.0984	0.9548
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.0208	0.0208
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0208	1
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0092	0.1031	1
Mycobacterium tuberculosis	Naphthoate synthase MenB (dihydroxynaphthoic acid synthetase) (DHNA synthetase)	0.0624	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0359	0.3481
Giardia lamblia	NADH oxidase lateral transfer candidate	0.003	0	0.5
Onchocerca volvulus		0.0048	0.0295	0.2
Trypanosoma cruzi	trypanothione reductase, putative	0.0088	0.0965	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.0208	0.0208
Mycobacterium tuberculosis	Isocitrate lyase Icl (isocitrase) (isocitratase)	0.042	0.6561	0.6561
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0092	0.1031	0.2445
Schistosoma mansoni	lipoxygenase	0.0064	0.0569	0.135
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.0208	0.0208
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0092	0.1031	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0208	1
Mycobacterium leprae	Isocitrate lyase	0.0197	0.2804	0.265
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0208	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0359	0.3481
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0208	0.0447
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0208	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.0485	0.4707
Mycobacterium tuberculosis	Probable dehydrogenase	0.02	0.2856	0.2856
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0208	0.2021
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0208	0.2021
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0485	0.3663
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0208	0.0447
Mycobacterium tuberculosis	Probable oxidoreductase	0.0222	0.3231	0.3231
Plasmodium falciparum	thioredoxin reductase	0.0088	0.0965	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.02	0.2856	0.2856
Schistosoma mansoni	hypothetical protein	0.004	0.017	0.0403
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0092	0.1031	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0089	0.0984	0.9548
Toxoplasma gondii	thioredoxin reductase	0.0088	0.0965	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 5.7 uM	Assayed against human skin fibroblast Collagenase using the spectrophotometric assay with the thiol ester substrate at pH 6.5.	ChEMBL.	2153207
Ki (binding)	= 13 uM	Inihibition of human skin fibroblast Collagenase at pH 7.5	ChEMBL.	2153207

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: 248960

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 150874