TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 711.786 | Formula: C30H42N5O9PS2
H donors: 4 H acceptors: 8 LogP: -0.53 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)[C@@H]1CSSC[C@@H](NC(=O)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](P(=O)(CCC(=O)N2[C@@H](C(=O)N1)CCC2)O)Cc1ccccc1
InChi: 1S/C30H42N5O9PS2/c1-19(36)31-21-17-46-47-18-22(30(41)44-2)32-27(38)23-10-6-13-34(23)26(37)12-15-45(42,43)25(16-20-8-4-3-5-9-20)33-28(39)24-11-7-14-35(24)29(21)40/h3-5,8-9,21-25H,6-7,10-18H2,1-2H3,(H,31,36)(H,32,38)(H,33,39)(H,42,43)/t21-,22+,23+,24-,25-/m0/s1
InChiKey: QHITXSQLMRRZHM-QVXKZJQXSA-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
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0065	0.0281	0.032
Echinococcus granulosus	carbonic anhydrase	0.0301	0.2706	0.2706
Brugia malayi	Hemopexin family protein	0.0395	0.3665	0.531
Brugia malayi	Heterochromatin protein 1	0.0069	0.0317	0.0449
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.0038	0.005
Loa Loa (eye worm)	hypothetical protein	0.0301	0.2706	0.3918
Echinococcus multilocularis	carbonic anhydrase II	0.071	0.6894	0.6894
Echinococcus granulosus	chromobox protein 1	0.0069	0.0317	0.0317
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.071	0.6894	0.88
Schistosoma mansoni	chromobox protein	0.0069	0.0317	0.0368
Loa Loa (eye worm)	hypothetical protein	0.0278	0.2471	0.3576
Schistosoma mansoni	carbonic anhydrase-related	0.0301	0.2706	0.3431
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.1013	1	1
Schistosoma mansoni	hypothetical protein	0.0146	0.1113	0.1388
Loa Loa (eye worm)	hypothetical protein	0.0127	0.0913	0.1313
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0301	0.2706	0.3918
Brugia malayi	Pre-SET motif family protein	0.0205	0.1715	0.2478
Leishmania major	carbonic anhydrase-like protein	0.071	0.6894	1
Brugia malayi	Amyloid A4 extracellular domain containing protein	0.0299	0.2681	0.3881
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.071	0.6894	1
Echinococcus multilocularis	carbonic anhydrase	0.0301	0.2706	0.2706
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0146	0.1113	0.1113
Schistosoma mansoni	hypothetical protein	0.0395	0.3665	0.4659
Schistosoma mansoni	chromobox protein	0.0069	0.0317	0.0368
Schistosoma mansoni	microtubule-associated protein tau	0.0801	0.783	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.071	0.6894	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0301	0.2706	0.3918
Schistosoma mansoni	carbonic anhydrase-related	0.0301	0.2706	0.3431
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0146	0.1113	0.1113
Onchocerca volvulus		0.0041	0.0031	0.0037
Schistosoma mansoni	thyroid hormone receptor	0.0158	0.1233	0.1542
Echinococcus multilocularis	microtubule associated protein 2	0.0801	0.783	0.783
Plasmodium falciparum	carbonic anhydrase	0.0301	0.2706	0.5
Loa Loa (eye worm)	heterochromatin protein 1	0.0069	0.0317	0.0449
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0038	0.015
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0301	0.2706	0.3918
Loa Loa (eye worm)	carbonic anhydrase 3	0.071	0.6894	1
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0339	0.3093	0.448
Loa Loa (eye worm)	hypothetical protein	0.0301	0.2706	0.3918
Brugia malayi	Matrixin family protein	0.0278	0.2471	0.3576
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.0317	0.1548
Loa Loa (eye worm)	hypothetical protein	0.0278	0.2471	0.3576
Brugia malayi	Matrixin family protein	0.0278	0.2471	0.3576
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0278	0.2471	0.3129
Brugia malayi	Matrixin family protein	0.0673	0.6521	0.9458
Schistosoma mansoni	hypothetical protein	0.0042	0.0043	0.0015
Loa Loa (eye worm)	matrixin family protein	0.0618	0.595	0.8629
Schistosoma mansoni	hypothetical protein	0.0301	0.2706	0.3431
Onchocerca volvulus		0.0395	0.3665	0.6154
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0038	0.015
Trichomonas vaginalis	set domain proteins, putative	0.0233	0.2005	1
Wolbachia endosymbiont of Brugia malayi	extracellular metallopeptidase	0.0365	0.336	0.5
Echinococcus granulosus	carbonic anhydrase II	0.071	0.6894	0.6894
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0205	0.1715	0.2478
Loa Loa (eye worm)	hypothetical protein	0.0301	0.2706	0.3918
Mycobacterium ulcerans	hydrolase	0.0339	0.3093	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0158	0.1233	0.1233
Schistosoma mansoni	thyroid hormone receptor	0.0158	0.1233	0.1542
Echinococcus multilocularis	carbonic anhydrase	0.0301	0.2706	0.2706
Toxoplasma gondii	hypothetical protein	0.0301	0.2706	0.5
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0339	0.3093	0.5
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.071	0.6894	1
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0065	0.0281	0.0395
Brugia malayi	Matrixin family protein	0.0278	0.2471	0.3576
Loa Loa (eye worm)	hypothetical protein	0.0236	0.2031	0.2937
Echinococcus granulosus	microtubule associated protein 2	0.0801	0.783	0.783
Echinococcus granulosus	carbonic anhydrase	0.0301	0.2706	0.2706
Loa Loa (eye worm)	hypothetical protein	0.0278	0.2471	0.3576
Onchocerca volvulus	Matrilysin homolog	0.0618	0.595	1
Schistosoma mansoni	carbonic anhydrase-related	0.0301	0.2706	0.3431
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0263	0.0369
Echinococcus multilocularis	chromobox protein 1	0.0069	0.0317	0.0317
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0065	0.0281	0.0395
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.071	0.6894	0.88
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.071	0.6894	1
Echinococcus multilocularis	chromobox protein 1	0.0069	0.0317	0.0317
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0043	0.0015
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0043	0.0043
Onchocerca volvulus		0.0233	0.2005	0.336
Echinococcus multilocularis	carbonic anhydrase	0.0301	0.2706	0.2706
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.0317	0.1548
Echinococcus granulosus	carbonic anhydrase	0.0301	0.2706	0.2706
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0618	0.595	1
Onchocerca volvulus		0.0278	0.2471	0.4144
Loa Loa (eye worm)	hypothetical protein	0.0339	0.3093	0.448
Mycobacterium leprae	PROBABLE HYDROLASE	0.0339	0.3093	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0043	0.0043
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0301	0.2706	0.3918
Onchocerca volvulus	Matrilysin homolog	0.0278	0.2471	0.4144
Echinococcus granulosus	chromobox protein 1	0.0069	0.0317	0.0317
Loa Loa (eye worm)	matrixin family protein	0.0673	0.6521	0.9458
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0065	0.0281	0.0281
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.071	0.6894	1
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0065	0.0281	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0301	0.2706	0.3918
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0065	0.0281	0.0281
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0301	0.2706	0.3918
Brugia malayi	Matrixin family protein	0.0278	0.2471	0.3576
Trypanosoma brucei	carbonic anhydrase-like protein	0.071	0.6894	1
Schistosoma mansoni	carbonic anhydrase	0.0301	0.2706	0.3431
Schistosoma mansoni	alzheimer's disease beta-amyloid related	0.0109	0.0733	0.09
Brugia malayi	hypothetical protein	0.0042	0.0043	0.005
Loa Loa (eye worm)	matrix metalloproteinase	0.0278	0.2471	0.3576
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0241	0.209	0.264

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 3 uM	Inhibition of bacterial collagenase from corynebacterium rathaii	ChEMBL.	8064799
Ki (binding)	= 45 uM	Inhibition of bacterial collagenase from corynebacterium rathaii	ChEMBL.	8064799

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: 249109

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 149945