TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 528.622 | Formula: C29H28N4O4S
H donors: 2 H acceptors: 5 LogP: 3.69 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: OCC[C@H]1N(Cc2c1c(nc(c2)C(=O)Nc1nccs1)c1cccc(c1)c1ccccc1OC)C(=O)CC
InChi: 1S/C29H28N4O4S/c1-3-25(35)33-17-20-16-22(28(36)32-29-30-12-14-38-29)31-27(26(20)23(33)11-13-34)19-8-6-7-18(15-19)21-9-4-5-10-24(21)37-2/h4-10,12,14-16,23,34H,3,11,13,17H2,1-2H3,(H,30,32,36)/t23-/m1/s1
InChiKey: FMPTZOOOLDOBNB-HSZRJFAPSA-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	glucagon-like peptide 1 receptor	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
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0637	0.1497
Schistosoma mansoni	hypothetical protein	0.0035	0.0593	0.2242
Echinococcus multilocularis	GPCR, family 2	0.0035	0.0593	0.1931
Brugia malayi	ImpB/MucB/SamB family protein	0.0051	0.1378	0.2856
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.1432	0.3365
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.1432	0.5226
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2646	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0051	0.1378	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0035	0.0593	0.1395
Onchocerca volvulus		0.0035	0.0637	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.2646	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0593	0.2242
Trypanosoma cruzi	DNA polymerase eta, putative	0.0036	0.0641	0.006
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0637	0.1497
Echinococcus granulosus	GPCR family 2	0.0035	0.0593	0.1931
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0035	0.0593	0.1931
Schistosoma mansoni	hypothetical protein	0.0035	0.0593	0.2242
Onchocerca volvulus		0.0035	0.0637	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.2673	0.6283
Brugia malayi	Latrophilin receptor protein 2	0.0035	0.0593	0.0907
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0025	0.0102	0.0385
Loa Loa (eye worm)	hypothetical protein	0.0109	0.4254	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0075	0.256	0.5791
Brugia malayi	beta-lactamase family protein	0.0035	0.0637	0.1014
Echinococcus granulosus	dna polymerase eta	0.0051	0.1378	0.5015
Schistosoma mansoni	hypothetical protein	0.0035	0.0593	0.2242
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0637	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0637	0.5
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0637	0.1497
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0637	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2646	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0637	0.1497
Leishmania major	DNA polymerase eta, putative	0.0051	0.1378	1
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.2646	0.6007
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0593	0.1395
Brugia malayi	beta-lactamase family protein	0.0035	0.0637	0.1014
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0637	0.5
Schistosoma mansoni	hypothetical protein	0.0075	0.256	0.9672
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0065	0.2085	0.7792
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0637	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0637	0.2406
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.1432	0.5226
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0637	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0035	0.0593	0.1931
Loa Loa (eye worm)	hypothetical protein	0.0075	0.256	0.6017
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0036	0.0641	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0637	0.1497
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.2646	0.6221
Schistosoma mansoni	DNA polymerase eta	0.0051	0.1378	0.5207
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0039	0.0816	0.2808
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.2646	0.6221
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0637	0.5
Brugia malayi	Bromodomain containing protein	0.0042	0.0943	0.1775
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2646	1
Echinococcus granulosus	tar DNA binding protein	0.0076	0.2646	1
Schistosoma mansoni	bromodomain containing protein	0.0069	0.2276	0.8599
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0109	0.4254	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0065	0.2085	0.7792
Leishmania major	DNA polymerase eta, putative	0.0036	0.0641	0.006
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0637	0.2101
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0637	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0035	0.0593	0.1931
Trichomonas vaginalis	esterase, putative	0.0035	0.0637	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1175	0.2761
Onchocerca volvulus		0.0035	0.0637	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0035	0.0593	0.1931
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.1432	0.541
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0637	0.1497
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2646	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.2646	0.6221
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0637	0.2101
Brugia malayi	TAR-binding protein	0.0076	0.2646	0.6007
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0637	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.1432	0.541
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0637	0.1497
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0637	0.2406
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.1432	0.541
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0637	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.1432	0.5226
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1378	0.3239
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0109	0.4254	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1073	0.2522
Brugia malayi	RNA binding protein	0.0076	0.2646	0.6007
Brugia malayi	beta-lactamase	0.0035	0.0637	0.1014
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0039	0.0816	0.2808
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0035	0.0593	0.0907
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0637	0.1497
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0946	0.2225
Echinococcus multilocularis	dna polymerase eta	0.0051	0.1378	0.5015
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0637	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0637	0.1014
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2646	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0109	0.4254	1
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0637	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.1432	0.2989
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.1432	0.5226
Brugia malayi	Bromodomain containing protein	0.0082	0.2901	0.6639
Trypanosoma cruzi	DNA polymerase eta, putative	0.0051	0.1378	1
Mycobacterium ulcerans	lipase LipD	0.0035	0.0637	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	14.1254 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2131023

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 1710554