TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 643.716 | Formula: C33H36F3N3O5S
H donors: 1 H acceptors: 4 LogP: 5.18 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@@H](N1C[C@@H](C)[C@@H](OCc2c(c3c(C1=O)n(C)c1c3cccc1)cccc2)CN(S(=O)(=O)c1ccc(cc1)C(F)(F)F)C)C
InChi: 1S/C33H36F3N3O5S/c1-21-17-39(22(2)19-40)32(41)31-30(27-11-7-8-12-28(27)38(31)4)26-10-6-5-9-23(26)20-44-29(21)18-37(3)45(42,43)25-15-13-24(14-16-25)33(34,35)36/h5-16,21-22,29,40H,17-20H2,1-4H3/t21-,22+,29+/m1/s1
InChiKey: SBCSAGYIHFXSSQ-BXOOBUKZSA-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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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
Schistosoma mansoni	regulator of G protein signaling	0.0163	0.0574	0.0228
Loa Loa (eye worm)	sodium/hydrogen exchanger	0.1672	1	1
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.0167	0.0599	0.0599
Mycobacterium ulcerans	membrane transporter	0.0319	0.155	1
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0574	0.0574
Echinococcus granulosus	sodium:hydrogen exchanger 2 nhe2	0.1672	1	1
Schistosoma mansoni	z-protein (S1r protein)	0.0163	0.0574	0.0228
Echinococcus multilocularis	expressed protein	0.0163	0.0574	0.0228
Trypanosoma cruzi	Na/H antiporter-like protein, putative	0.0319	0.155	1
Mycobacterium ulcerans	ion antiporter, NhaP	0.0319	0.155	1
Mycobacterium leprae	probable conserved integral membrane transport protein	0.0319	0.155	1
Entamoeba histolytica	hypothetical protein	0.0163	0.0574	0.1837
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0222	0.0943	0.4918
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0138	0.0422	0.007
Schistosoma mansoni	serine/threonine protein kinase	0.0167	0.0599	0.0253
Brugia malayi	PXA domain containing protein	0.0163	0.0574	0.0563
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0163	0.0574	0.0574
Brugia malayi	hypothetical protein	0.0163	0.0574	0.0563
Echinococcus granulosus	Regulator of G protein signaling 20	0.0163	0.0574	0.0228
Echinococcus multilocularis	beta adrenergic receptor kinase	0.0167	0.0599	0.0253
Echinococcus multilocularis	regulator of G protein signaling	0.0163	0.0574	0.0228
Echinococcus multilocularis	axis inhibition protein axin	0.0163	0.0574	0.0228
Toxoplasma gondii	proteasome subunit beta type, putative	0.0222	0.0943	0.4918
Plasmodium falciparum	sodium/hydrogen exchanger, Na+, H+ antiporter	0.0319	0.155	1
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0177	0.0662	0.0319
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0222	0.0943	0.4918
Echinococcus multilocularis	sodium:hydrogen exchanger 2 (nhe2)	0.1672	1	1
Echinococcus granulosus	proteasome prosome macropain	0.0222	0.0943	0.061
Echinococcus multilocularis	sodium:hydrogen exchanger 2 (nhe2)	0.1353	0.8009	0.7936
Brugia malayi	hypothetical protein	0.0163	0.0574	0.0563
Loa Loa (eye worm)	hypothetical protein	0.0319	0.155	0.155
Trypanosoma cruzi	sodium/hydrogen exchanger, putative	0.0319	0.155	1
Echinococcus multilocularis	sodium:hydrogen exchanger	0.1672	1	1
Trypanosoma cruzi	sodium/hydrogen exchanger, putative	0.0319	0.155	1
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.0163	0.0574	0.0228
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0222	0.0943	0.0943
Onchocerca volvulus		0.0291	0.1374	0.1057
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0222	0.0943	0.4918
Leishmania major	Na/H antiporter-like protein	0.0319	0.155	1
Echinococcus multilocularis	regulator of G protein signaling 7	0.0163	0.0574	0.0228
Loa Loa (eye worm)	sodium/hydrogen exchanger 3 family protein	0.1672	1	1
Schistosoma mansoni	tyrosine kinase	0.0136	0.041	0.0058
Schistosoma mansoni	tyrosine kinase	0.0138	0.0422	0.007
Leishmania major	proteasome beta 5 subunit, putative	0.0222	0.0943	0.4918
Trichomonas vaginalis	conserved hypothetical protein	0.0163	0.0574	0.3735
Plasmodium falciparum	proteasome subunit beta type-5	0.0222	0.0943	0.4918
Onchocerca volvulus	Sodium\/hydrogen exchanger homolog	0.1672	1	1
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0222	0.0943	0.061
Schistosoma mansoni	Slc9a7 protein	0.0319	0.155	0.124
Brugia malayi	Furin-like cysteine rich region family protein	0.0206	0.0848	0.0837
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0163	0.0574	0.0228
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0177	0.0662	0.0319
Echinococcus multilocularis	sodium:hydrogen exchanger 7	0.0319	0.155	0.124
Echinococcus multilocularis	mitochondrial sodium:hydrogen exchanger 9B2	0.0319	0.155	0.124
Mycobacterium ulcerans	potassium/proton antiporter	0.0319	0.155	1
Echinococcus granulosus	axis inhibition protein axin	0.0163	0.0574	0.0228
Trypanosoma cruzi	Na/H antiporter-like protein, putative	0.0319	0.155	1
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0978	0.5663	0.5663
Echinococcus multilocularis	sodium:hydrogen exchanger 2 (nhe2)	0.1672	1	1
Echinococcus multilocularis	regulator of G protein signaling 7	0.0163	0.0574	0.0228
Schistosoma mansoni	tyrosine kinase	0.0206	0.0848	0.0512
Trichomonas vaginalis	conserved hypothetical protein	0.0163	0.0574	0.3735
Echinococcus multilocularis	epidermal growth factor receptor	0.0206	0.0848	0.0512
Schistosoma mansoni	regulator of G protein signaling	0.0163	0.0574	0.0228
Brugia malayi	MH2 domain containing protein	0.0144	0.0459	0.0448
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	0.0978	0.5663	0.5503
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0574	0.0574
Echinococcus multilocularis	epidermal growth factor receptor	0.0138	0.0422	0.007
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0459	0.0459
Toxoplasma gondii	Na+/H+ exchanger NHE1	0.0319	0.155	1
Echinococcus granulosus	regulator of G protein signaling 7	0.0163	0.0574	0.0228
Schistosoma mansoni	regulator of G protein signaling	0.0163	0.0574	0.0228
Schistosoma mansoni	tyrosine kinase	0.0177	0.0662	0.0319
Schistosoma mansoni	tyrosine kinase	0.0177	0.0662	0.0319
Echinococcus multilocularis	axis inhibition protein axin	0.0163	0.0574	0.0228
Loa Loa (eye worm)	hypothetical protein	0.0127	0.0355	0.0355
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0222	0.0943	1
Onchocerca volvulus	Sodium\/hydrogen exchanger homolog	0.1672	1	1
Echinococcus granulosus	epidermal growth factor receptor	0.0206	0.0848	0.0512
Entamoeba histolytica	hypothetical protein	0.0163	0.0574	0.1837
Entamoeba histolytica	hypothetical protein	0.0163	0.0574	0.1837
Brugia malayi	Protein kinase domain containing protein	0.0177	0.0662	0.0651
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	0.0978	0.5663	0.5663
Onchocerca volvulus		0.0319	0.155	0.124
Echinococcus granulosus	sodium:hydrogen exchanger 2 nhe2	0.1672	1	1
Echinococcus granulosus	sodium:hydrogen exchanger 2 nhe2	0.1672	1	1
Schistosoma mansoni	regulator of G protein signaling	0.0163	0.0574	0.0228
Toxoplasma gondii	sodium/hydrogen exchanger NHE2	0.0319	0.155	1
Entamoeba histolytica	sodium/proton antiporter, putative	0.0319	0.155	1
Wolbachia endosymbiont of Brugia malayi	Kef-type K+ transport system, membrane component	0.0319	0.155	0.5
Schistosoma mansoni	tyrosine kinase	0.0136	0.041	0.0058
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0163	0.0574	0.0228
Schistosoma mansoni	serine/threonine protein kinase	0.114	0.6678	0.6556
Schistosoma mansoni	serine/threonine protein kinase	0.0167	0.0599	0.0253
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0163	0.0574	0.0228
Echinococcus granulosus	sodium:hydrogen exchanger	0.1672	1	1
Echinococcus multilocularis	regulator of G protein signaling 3	0.0163	0.0574	0.0228
Brugia malayi	hypothetical protein	0.0319	0.155	0.154
Loa Loa (eye worm)	hypothetical protein	0.1672	1	1
Echinococcus granulosus	insulin receptor	0.0177	0.0662	0.0319
Schistosoma mansoni	hypothetical protein	0.0319	0.155	0.124
Echinococcus granulosus	regulator of G protein signaling 3	0.0163	0.0574	0.0228
Schistosoma mansoni	sodium/hydrogen exchanger 3 (nhe3)	0.0319	0.155	0.124
Echinococcus multilocularis	G protein coupled receptor kinase 6	0.0978	0.5663	0.5503
Schistosoma mansoni	axis inhibition protein axin	0.0163	0.0574	0.0228
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0222	0.0943	0.4918
Brugia malayi	sodium/hydrogen exchanger 3 family protein	0.0319	0.155	0.154
Echinococcus multilocularis	sodium:hydrogen exchanger	0.1672	1	1
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0574	0.0574
Schistosoma mansoni	sodium/hydrogen exchanger	0.1672	1	1
Echinococcus multilocularis	sodium:hydrogen exchanger 2 (nhe2)	0.1672	1	1
Entamoeba histolytica	sodium/proton antiporter, putative	0.0319	0.155	1
Onchocerca volvulus	Sodium\/hydrogen exchanger homolog	0.1672	1	1
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0163	0.0574	0.0228
Echinococcus granulosus	expressed protein	0.0163	0.0574	0.0228
Brugia malayi	regulator of G-protein signaling rgs-7	0.0163	0.0574	0.0563
Echinococcus granulosus	regulator of G protein signaling 7	0.0163	0.0574	0.0228
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0222	0.0943	0.4918
Echinococcus granulosus	regulator of G protein signaling 3	0.0163	0.0574	0.0228
Loa Loa (eye worm)	NHE-3	0.1672	1	1
Leishmania major	hypothetical protein, conserved	0.0319	0.155	1
Brugia malayi	A-kinase anchor protein 10, precursor	0.0163	0.0574	0.0563
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0574	0.0574
Brugia malayi	PXA domain containing protein	0.0163	0.0574	0.0563
Toxoplasma gondii	sodium/hydrogen exchanger 3 protein	0.0319	0.155	1
Trichomonas vaginalis	conserved hypothetical protein	0.0163	0.0574	0.3735
Echinococcus granulosus	sodium:hydrogen exchanger 2 (nhe2)	0.1353	0.8009	0.7936
Schistosoma mansoni	axis inhibition protein axin	0.0163	0.0574	0.0228
Echinococcus granulosus	beta-adrenergic receptor kinase	0.0167	0.0599	0.0253
Loa Loa (eye worm)	RGS-3 protein	0.0163	0.0574	0.0574
Echinococcus granulosus	sodium:hydrogen exchanger 7	0.0319	0.155	0.124
Echinococcus granulosus	epidermal growth factor receptor	0.0138	0.0422	0.007
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0222	0.0943	1
Loa Loa (eye worm)	hypothetical protein	0.1672	1	1
Schistosoma mansoni	sodium/hydrogen exchanger 2 (nhe2)	0.1672	1	1
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0222	0.0943	0.061
Loa Loa (eye worm)	sodium-hydrogen exchanger NHE1	0.0319	0.155	0.155
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0574	0.0574
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0206	0.0848	0.0848
Echinococcus granulosus	mitochondrial sodium:hydrogen exchanger 9B2	0.0319	0.155	0.124
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0163	0.0574	0.0228
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.0978	0.5663	0.5658
Mycobacterium tuberculosis	Probable conserved integral membrane transport protein YjcE	0.0319	0.155	1
Echinococcus multilocularis	insulin receptor	0.0177	0.0662	0.0319
Treponema pallidum	ATP-dependent RNA helicase	0.0127	0.0355	0.5
Echinococcus granulosus	axis inhibition protein axin	0.0163	0.0574	0.0228
Brugia malayi	regulator of G-protein signaling egl-10	0.0163	0.0574	0.0563
Brugia malayi	Proteasome A-type and B-type family protein	0.0222	0.0943	0.0932
Trichomonas vaginalis	conserved hypothetical protein	0.0163	0.0574	0.3735
Loa Loa (eye worm)	hypothetical protein	0.1672	1	1
Loa Loa (eye worm)	PXA domain-containing protein	0.0163	0.0574	0.0574
Loa Loa (eye worm)	hypothetical protein	0.0319	0.155	0.155
Schistosoma mansoni	hypothetical protein	0.0319	0.155	0.124
Trichomonas vaginalis	conserved hypothetical protein	0.0163	0.0574	0.3735
Plasmodium vivax	sodium/hydrogen exchanger 1, putative	0.0319	0.155	1
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0163	0.0574	0.0563
Giardia lamblia	Sodium/hydrogen exchanger 3	0.1672	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0163	0.0574	0.3735
Brugia malayi	eukaryotic initiation factor 4A	0.0127	0.0355	0.0343
Echinococcus multilocularis	regulator of G protein signaling 3	0.0163	0.0574	0.0228
Schistosoma mansoni	tyrosine kinase	0.0136	0.041	0.0058
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0222	0.0943	0.061
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0459	0.0459
Echinococcus granulosus	sodium:hydrogen exchanger	0.1672	1	1
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0163	0.0574	0.3735
Schistosoma mansoni	tyrosine kinase	0.0138	0.0422	0.007
Mycobacterium tuberculosis	Probable conserved integral membrane transport protein	0.0319	0.155	1
Schistosoma mansoni	regulator of G protein signaling	0.0163	0.0574	0.0228
Loa Loa (eye worm)	TK/INSR protein kinase	0.0177	0.0662	0.0662
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0574	0.0574
Toxoplasma gondii	Na+/H+ exchanger NHE3	0.0319	0.155	1
Brugia malayi	Pax transcription factor protein 2	0.0291	0.1374	0.1364
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.114	0.6678	0.6678
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0163	0.0574	0.0563
Brugia malayi	Sodium/hydrogen exchanger 8	0.0319	0.155	0.154
Onchocerca volvulus		0.0319	0.155	0.124
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.114	0.6678	0.6674
Loa Loa (eye worm)	pax transcription factor protein 2	0.0291	0.1374	0.1374

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	19.9526 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)	22.3872 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)	112.2018 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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: CHEMBL1882355

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 1544643