TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 617.733 | Formula: C29H35N3O8S2
H donors: 2 H acceptors: 6 LogP: 3.07 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@H](N1C[C@H](C)[C@H](Oc2c(C1=O)cc(cc2)NS(=O)(=O)c1ccccc1)CN(S(=O)(=O)c1ccc(cc1)OC)C)C
InChi: 1S/C29H35N3O8S2/c1-20-17-32(21(2)19-33)29(34)26-16-22(30-41(35,36)24-8-6-5-7-9-24)10-15-27(26)40-28(20)18-31(3)42(37,38)25-13-11-23(39-4)12-14-25/h5-16,20-21,28,30,33H,17-19H2,1-4H3/t20-,21+,28+/m0/s1
InChiKey: BUMIYGCBXGWVRL-BALWLHIASA-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
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0329	0.2312	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.001	0.0036
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0149	0.0528
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0161	0.1	0.5
Trypanosoma brucei	importin beta-1 subunit, putative	0.0035	0.0019	0.5
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0329	0.2312	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0329	0.2312	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0329	0.2312	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0035	0.0019	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0329	0.2312	1
Loa Loa (eye worm)	hypothetical protein	0.1314	1	1
Schistosoma mansoni	hypothetical protein	0.0372	0.2648	1
Echinococcus granulosus	snurportin 1	0.0372	0.2648	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0149	0.014
Loa Loa (eye worm)	hypothetical protein	0.1314	1	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0019	0.001
Brugia malayi	Hint module family protein	0.0052	0.0152	0.0142
Schistosoma mansoni	hypothetical protein	0.0205	0.1344	0.5059
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0234	0.1573	0.1565
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0149	0.014
Brugia malayi	Pre-SET motif family protein	0.0234	0.1573	0.1565
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0149	0.0528
Echinococcus multilocularis	hedgehog	0.0191	0.1236	0.4647
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0161	0.1	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0149	0.0528
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.1314	1	1
Toxoplasma gondii	HEAT repeat-containing protein	0.0035	0.0019	1
Echinococcus granulosus	geminin	0.0205	0.1344	0.5077
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0329	0.2312	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0149	0.0563
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0329	0.2312	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0152	0.0142
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0149	0.0528
Brugia malayi	Hint module family protein	0.0052	0.0152	0.0142
Echinococcus multilocularis	snurportin 1	0.0372	0.2648	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0329	0.2312	1
Echinococcus granulosus	importin subunit beta 1	0.0035	0.0019	0.0073
Echinococcus granulosus	Desert hedgehog protein	0.0191	0.1236	0.4666
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0329	0.2312	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0149	0.0563
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0161	0.1	0.5
Schistosoma mansoni	importin beta-1	0.0035	0.0019	0.0037
Onchocerca volvulus		0.0266	0.1826	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0149	0.0528
Plasmodium vivax	importin-beta 2, putative	0.0035	0.0019	1
Echinococcus multilocularis	importin subunit beta 1	0.0035	0.0019	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0152	0.0142
Brugia malayi	RNA, U transporter 1	0.0099	0.052	0.0511
Giardia lamblia	Fructose-bisphosphate aldolase	0.0329	0.2312	0.5
Treponema pallidum	fructose-bisphosphate aldolase	0.0329	0.2312	0.5
Echinococcus multilocularis	geminin	0.0205	0.1344	0.5059
Brugia malayi	Importin beta-1 subunit	0.0035	0.0019	0.001
Plasmodium falciparum	importin beta, putative	0.0035	0.0019	0.5
Schistosoma mansoni	hypothetical protein	0.0139	0.0831	0.3115
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0329	0.2312	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.1344	0.5059
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0372	0.2648	0.2641

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.122 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	6.5131 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.0999 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1709820

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1517567