TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 529.42 | Formula: C22H26BrFN2O5S
H donors: 1 H acceptors: 4 LogP: 3.37 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@@H](N1C[C@@H](C)[C@H](CN(C(=O)c2ccccc2F)C)Oc2c(S1(=O)=O)ccc(c2)Br)C
InChi: 1S/C22H26BrFN2O5S/c1-14-11-26(15(2)13-27)32(29,30)21-9-8-16(23)10-19(21)31-20(14)12-25(3)22(28)17-6-4-5-7-18(17)24/h4-10,14-15,20,27H,11-13H2,1-3H3/t14-,15+,20+/m1/s1
InChiKey: FYCVHIYWFJMDFQ-SIFCLUCFSA-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	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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
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
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
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
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
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	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 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.002	0.0148	0.006
Loa Loa (eye worm)	RecQ helicase	0.002	0.0148	0.0549
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0089	0.0319
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0189	0.2606	1
Schistosoma mansoni	DNA helicase recq1	0.002	0.0148	0.0148
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0659	0.2266
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0399	0.0399
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0357	0.1353
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0134	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0399	0.5633
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0134	0.0045
Echinococcus granulosus	bloom syndrome protein	0.002	0.0148	0.006
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0399	0.4654
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0189	0.2606	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0134	0.0513
Brugia malayi	MH2 domain containing protein	0.0144	0.1951	0.7395
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0134	0.0045
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0399	0.0399
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0659	0.0576
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0659	0.2513
Loa Loa (eye worm)	hypothetical protein	0.005	0.0589	0.2243
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.002	0.0148	0.2043
Trypanosoma cruzi	hypothetical protein, conserved	0.0058	0.0705	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0006	0.00000000046184
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0134	0.0178
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0399	0.1075
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0134	0.0492
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.002	0.0148	0.0549
Schistosoma mansoni	ap endonuclease	0.0019	0.0134	0.0134
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1951	0.7478
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0189	0.2606	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0148	0.3718
Schistosoma mansoni	ap endonuclease	0.0019	0.0134	0.0134
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0134	1
Schistosoma mansoni	DNA helicase recq5	0.002	0.0148	0.0148
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0659	0.0576
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0058	0.0705	0.2309
Loa Loa (eye worm)	hypothetical protein	0.002	0.0148	0.0549
Onchocerca volvulus		0.0189	0.2606	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0659	0.0576
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0033	0.0343	0.1286
Trichomonas vaginalis	DNA helicase recq1, putative	0.002	0.0148	0.006
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0189	0.2606	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0134	0.183
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0659	0.0659
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0589	0.2243
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0148	0.3718
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0037	0.0399	1
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.002	0.0148	1
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.002	0.0148	0.006
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0399	0.1075
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0659	0.0659
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0189	0.2606	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0006	0.0142
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0058	0.0705	1
Trichomonas vaginalis	DNA helicase recq, putative	0.002	0.0148	0.006
Brugia malayi	Inositol-1	0.0037	0.0399	0.1234
Leishmania major	hypothetical protein, conserved	0.0058	0.0705	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0089	0.0089
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.001	0.0006	0.0423
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0089	0.0319
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0131	0.1759	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1951	0.7478
Schistosoma mansoni	blooms syndrome DNA helicase	0.001	0.0006	0.0006
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0357	0.1067
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0399	0.4654
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0033	0.0343	0.5
Entamoeba histolytica	recQ family helicase, putative	0.002	0.0148	0.057
Echinococcus multilocularis	bloom syndrome protein	0.002	0.0148	0.006
Trichomonas vaginalis	inositol monophosphatase, putative	0.0037	0.0399	0.1075
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0659	0.0659
Entamoeba histolytica	recQ family DNA helicase	0.001	0.0006	0.0022
Echinococcus granulosus	inositol monophosphatase 1	0.0037	0.0399	0.0313
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0189	0.2606	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0089	0.0089
Toxoplasma gondii	exonuclease III APE	0.0019	0.0134	0.3345
Schistosoma mansoni	hypothetical protein	0.0016	0.0089	0.0089
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0148	0.0237
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0589	0.1987
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0189	0.2606	1
Brugia malayi	Bloom's syndrome protein homolog	0.002	0.0148	0.0237
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0037	0.0399	0.1075
Loa Loa (eye worm)	inositol-1	0.0037	0.0399	0.1514
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0058	0.0705	0.2309
Schistosoma mansoni	microtubule-associated protein tau	0.0699	1	1
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.002	0.0148	1
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0189	0.2606	1
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.002	0.0148	0.0261
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0189	0.2606	1
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0189	0.2606	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0399	0.5633
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0589	0.1987
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.002	0.0148	0.0261
Echinococcus multilocularis	inositol monophosphatase 1	0.0037	0.0399	0.0313
Trichomonas vaginalis	DNA helicase recq, putative	0.002	0.0148	0.006
Echinococcus multilocularis	microtubule associated protein 2	0.0699	1	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0148	0.0237
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0037	0.0399	1
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.002	0.0148	0.006
Schistosoma mansoni	hypothetical protein	0.0034	0.0357	0.0357
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0189	0.2606	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0089	0.0089
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0037	0.0399	0.1532
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.002	0.0148	0.006
Giardia lamblia	Sgs1 DNA helicase, putative	0.002	0.0148	0.006
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0189	0.2606	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0058	0.0705	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0659	0.0576
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0134	0.183

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.8184 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)	3.1623 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	8.9125 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	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: CHEMBL1866057

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 1064494