TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 633.655 | Formula: C32H38F3N3O7
H donors: 2 H acceptors: 6 LogP: 2.25 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)Cc1ccccc1)CN(C(=O)c1ccc(cc1)C(C)(C)C)C
InChi: 1S/C30H37N3O5.C2HF3O2/c1-7-30(28(37)38-6)24-23(26(35)33(27(24)36)17-19-11-9-8-10-12-19)22(31-30)18-32(5)25(34)20-13-15-21(16-14-20)29(2,3)4;3-2(4,5)1(6)7/h8-16,22-24,31H,7,17-18H2,1-6H3;(H,6,7)/t22-,23+,24-,30-;/m1./s1
InChiKey: JEIBQSWPHXHFQU-YKOPMDNOSA-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	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	glutaminase, putative	0.0307	0.297	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0344	0.3361	1
Echinococcus granulosus	carbonic anhydrase	0.0149	0.1316	0.1548
Echinococcus granulosus	muscleblind protein	0.016	0.1437	0.1712
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.034	0.0404
Entamoeba histolytica	hypothetical protein	0.004	0.0185	0.5
Echinococcus granulosus	GPCR family 2	0.0054	0.0332	0.0201
Brugia malayi	Latrophilin receptor protein 2	0.0054	0.0332	0.0987
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0149	0.1316	0.3916
Brugia malayi	latrophilin 2 splice variant baaae	0.0118	0.0993	0.2953
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0227	0.2131	0.1983
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0054	0.0332	0.0987
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0506	0.0626
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.034	0.0404
Schistosoma mansoni	hypothetical protein	0.0118	0.0993	0.1279
Echinococcus granulosus	tar DNA binding protein	0.0071	0.0506	0.0439
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1316	0.3916
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.034	0.0212
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.127	0.3778
Echinococcus multilocularis	carbonic anhydrase	0.0149	0.1316	0.1153
Brugia malayi	TAR-binding protein	0.0071	0.0506	0.1505
Entamoeba histolytica	hypothetical protein	0.004	0.0185	0.5
Echinococcus granulosus	carbonic anhydrase	0.0149	0.1316	0.1548
Schistosoma mansoni	hypothetical protein	0.0054	0.0332	0.0393
Entamoeba histolytica	hypothetical protein	0.004	0.0185	0.5
Loa Loa (eye worm)	glutaminase 2	0.0307	0.297	0.8837
Echinococcus multilocularis	geminin	0.0205	0.1902	0.1749
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.127	0.3778
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.034	0.0158
Entamoeba histolytica	hypothetical protein	0.004	0.0185	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0506	0.0626
Schistosoma mansoni	hypothetical protein	0.0054	0.0332	0.0393
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0249	0.2368	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0081	0.024
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0023	0	0.5
Onchocerca volvulus	Matrilysin homolog	0.0041	0.0195	1
Schistosoma mansoni	hypothetical protein	0.0205	0.1902	0.2498
Brugia malayi	Muscleblind-like protein	0.016	0.1437	0.4274
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0054	0.0332	0.0201
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0149	0.1316	0.3916
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0249	0.2368	0.7047
Echinococcus multilocularis	muscleblind protein 1	0.016	0.1437	0.1276
Schistosoma mansoni	carbonic anhydrase-related	0.0149	0.1316	0.1713
Brugia malayi	hypothetical protein	0.004	0.0185	0.055
Echinococcus granulosus	microtubule associated protein 2	0.074	0.7496	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.034	0.1012
Schistosoma mansoni	hypothetical protein	0.0054	0.0332	0.0393
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0332	0.0987
Loa Loa (eye worm)	hypothetical protein	0.016	0.1437	0.4274
Schistosoma mansoni	hypothetical protein	0.004	0.0185	0.0195
Echinococcus granulosus	carbonic anhydrase	0.0149	0.1316	0.1548
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1316	0.3916
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0041	0.0195	1
Brugia malayi	RNA binding protein	0.0071	0.0506	0.1505
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0081	0.5
Mycobacterium ulcerans	glutaminase	0.0307	0.297	1
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0506	0.0626
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0149	0.1316	0.3916
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.034	0.1012
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.034	0.0212
Echinococcus multilocularis	carbonic anhydrase	0.0149	0.1316	0.1153
Schistosoma mansoni	hypothetical protein	0.0149	0.1316	0.1713
Loa Loa (eye worm)	carbonic anhydrase 3	0.0249	0.2368	0.7047
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0149	0.1316	0.3916
Schistosoma mansoni	microtubule-associated protein tau	0.074	0.7496	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0249	0.2368	0.3124
Loa Loa (eye worm)	matrixin family protein	0.0045	0.0234	0.0696
Loa Loa (eye worm)	glutaminase	0.0307	0.297	0.8837
Loa Loa (eye worm)	RNA binding protein	0.0071	0.0506	0.1505
Echinococcus granulosus	geminin	0.0205	0.1902	0.2348
Brugia malayi	glutaminase DH11.1	0.0307	0.297	0.8837
Echinococcus granulosus	carbonic anhydrase II	0.0249	0.2368	0.2987
Echinococcus multilocularis	carbonic anhydrase II	0.0249	0.2368	0.2225
Toxoplasma gondii	hypothetical protein	0.0149	0.1316	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.034	0.0158
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0172	0.1562	0.4647
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0506	0.0626
Leishmania major	carbonic anhydrase-like protein	0.0249	0.2368	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0249	0.2368	0.7047
Schistosoma mansoni	hypothetical protein	0.0054	0.0332	0.0393
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0149	0.1316	0.3916
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0054	0.0332	0.015
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0993	0.2953
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0054	0.0332	0.0987
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0185	0.0195
Schistosoma mansoni	hypothetical protein	0.0205	0.1902	0.2498
Brugia malayi	hypothetical protein	0.003	0.0081	0.024
Plasmodium falciparum	carbonic anhydrase	0.0149	0.1316	1
Mycobacterium leprae	PROBABLE HYDROLASE	0.0023	0	0.5
Schistosoma mansoni	carbonic anhydrase-related	0.0149	0.1316	0.1713
Echinococcus multilocularis	carbonic anhydrase	0.0149	0.1316	0.1153
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0068	0.0471	0.0292
Brugia malayi	MH2 domain containing protein	0.0144	0.127	0.3778
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0068	0.0471	0.0392
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0227	0.2131	0.2662
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0506	0.0626
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0249	0.2368	0.3124
Loa Loa (eye worm)	hypothetical protein	0.0344	0.3361	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0249	0.2368	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.1437	0.4274
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0172	0.1562	0.4647
Schistosoma mansoni	carbonic anhydrase	0.0149	0.1316	0.1713
Loa Loa (eye worm)	hypothetical protein	0.0276	0.2651	0.7887
Loa Loa (eye worm)	matrixin family protein	0.0041	0.0195	0.058
Echinococcus multilocularis	tar DNA binding protein	0.0071	0.0506	0.0327
Brugia malayi	RNA recognition motif domain containing protein	0.0071	0.0506	0.1505
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0071	0.0506	0.1505
Schistosoma mansoni	glutaminase	0.0307	0.297	0.3931
Echinococcus multilocularis	microtubule associated protein 2	0.074	0.7496	0.7449
Echinococcus multilocularis	muscleblind protein	0.016	0.1437	0.1276
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0149	0.1316	0.3916
Echinococcus multilocularis	GPCR, family 2	0.0054	0.0332	0.015
Brugia malayi	Matrixin family protein	0.0045	0.0234	0.0696
Loa Loa (eye worm)	TAR-binding protein	0.0071	0.0506	0.1505
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1316	0.3916
Brugia malayi	photoreceptor-specific nuclear receptor	0.0276	0.2651	0.7887
Trypanosoma brucei	carbonic anhydrase-like protein	0.0249	0.2368	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0249	0.2368	0.7047
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.034	0.0404
Brugia malayi	Hemopexin family protein	0.0026	0.0039	0.0116
Schistosoma mansoni	carbonic anhydrase-related	0.0149	0.1316	0.1713
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0044	0.0226	0.025

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7943 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.5774 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
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	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: CHEMBL1712550

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 1484161