TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 724.71 | Formula: C35H44Cl2FN3O6S
H donors: 2 H acceptors: 4 LogP: 6.5 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@H](N1C[C@@H](C)[C@@H](OCCCC[C@H](Oc2c(C1=O)cc(cc2)NS(=O)(=O)c1ccc(cc1)F)C)CN(Cc1ccc(c(c1)Cl)Cl)C)C
InChi: 1S/C35H44Cl2FN3O6S/c1-23-19-41(24(2)22-42)35(43)30-18-28(39-48(44,45)29-12-9-27(38)10-13-29)11-15-33(30)47-25(3)7-5-6-16-46-34(23)21-40(4)20-26-8-14-31(36)32(37)17-26/h8-15,17-18,23-25,34,39,42H,5-7,16,19-22H2,1-4H3/t23-,24-,25-,34+/m1/s1
InChiKey: UFTUBZJHXRESLK-HOPFVHLTSA-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	paired box 8	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_139945	All targets in OG5_139945
Loa Loa (eye worm)	pax transcription factor protein 2	Get druggable targets OG5_139945	All targets in OG5_139945
Brugia malayi	Pax transcription factor protein 2	Get druggable targets OG5_139945	All targets in OG5_139945

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0076	0.0236	0.0236
Trichomonas vaginalis	aldo-keto reductase, putative	0.0064	0	0.5
Leishmania major	methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein	0.0213	0.3007	0.3007
Trichomonas vaginalis	aldo-keto reductase, putative	0.0064	0	0.5
Echinococcus granulosus	geminin	0.018	0.2345	0.2345
Entamoeba histolytica	hypothetical protein	0.0072	0.0165	0.2619
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.0213	0.3007	0.3007
Trichomonas vaginalis	aldo-keto reductase, putative	0.0064	0	0.5
Schistosoma mansoni	acetyl-CoA carboxylase	0.0559	1	1
Entamoeba histolytica	hypothetical protein	0.0072	0.0165	0.2619
Trichomonas vaginalis	aldo/keto reductase, putative	0.0064	0	0.5
Giardia lamblia	Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative	0.0095	0.0631	1
Mycobacterium ulcerans	bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3	0.0213	0.3007	1
Trypanosoma cruzi	acetyl-CoA carboxylase, putative	0.0076	0.0236	0.0414
Schistosoma mansoni	hypothetical protein	0.018	0.2345	0.2345
Echinococcus multilocularis	geminin	0.018	0.2345	0.2345
Loa Loa (eye worm)	MH2 domain-containing protein	0.0127	0.127	0.1322
Entamoeba histolytica	hypothetical protein	0.0072	0.0165	0.2619
Trichomonas vaginalis	aldo-keto reductase, putative	0.0064	0	0.5
Wolbachia endosymbiont of Brugia malayi	Acetyl/propionyl-CoA carboxylase, alpha subunit	0.0213	0.3007	1
Plasmodium falciparum	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.0405	0.6879	0.5
Trypanosoma brucei	unspecified product	0.014	0.1534	0.1534
Echinococcus multilocularis	acetyl coenzyme A carboxylase 1	0.0559	1	1
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.0213	0.3007	0.3007
Trichomonas vaginalis	aldo-keto reductase, putative	0.0064	0	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0064	0	0.5
Mycobacterium leprae	ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6	0.0076	0.0236	0.0784
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0072	0.0165	0.0165
Mycobacterium ulcerans	acetyl-/propionyl-CoA carboxylase subunit beta	0.0076	0.0236	0.0784
Schistosoma mansoni	propionyl-CoA carboxylase beta chain mitochondrial precursor	0.0076	0.0236	0.0236
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0153	0.1799	0.1873
Trichomonas vaginalis	aldo-keto reductase, putative	0.0064	0	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0064	0	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0064	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0153	0.1799	0.1873
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1	0.0213	0.3007	1
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 4 AccD4_2	0.0076	0.0236	0.0784
Mycobacterium ulcerans	acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3	0.0076	0.0236	0.0784
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 4 AccD4	0.0076	0.0236	0.0784
Echinococcus granulosus	propionyl coenzyme A carboxylase beta chain	0.0076	0.0236	0.0236
Trichomonas vaginalis	aldo-keto reductase, putative	0.0064	0	0.5
Loa Loa (eye worm)	carboxyl transferase domain-containing protein	0.054	0.9604	1
Mycobacterium tuberculosis	Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie	0.0213	0.3007	0.8249
Schistosoma mansoni	hypothetical protein	0.0105	0.082	0.082
Entamoeba histolytica	acetyl-coA carboxylase, putative	0.0095	0.0631	1
Mycobacterium ulcerans	acetyl/propionyl CoA carboxylase subunit beta	0.0076	0.0236	0.0784
Schistosoma mansoni	transcription factor LCR-F1	0.0072	0.0165	0.0165
Echinococcus multilocularis	propionyl coenzyme A carboxylase beta chain	0.0076	0.0236	0.0236
Schistosoma mansoni	hypothetical protein	0.0072	0.0165	0.0165
Brugia malayi	MH2 domain containing protein	0.0127	0.127	0.1322
Leishmania major	carboxylase, putative	0.0213	0.3007	0.3007
Chlamydia trachomatis	biotin carboxylase	0.0193	0.2612	1
Echinococcus multilocularis	propionyl coenzyme A carboxylase alpha chain	0.0213	0.3007	0.3007
Trypanosoma brucei	acetyl-CoA carboxylase	0.0559	1	1
Onchocerca volvulus		0.0291	0.4577	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0153	0.1799	0.1873
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.0213	0.3007	0.5278
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.0213	0.3007	0.3007
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0072	0.0165	0.0165
Echinococcus granulosus	propionyl coenzyme A carboxylase alpha chain	0.0213	0.3007	0.3007
Schistosoma mansoni	hypothetical protein	0.018	0.2345	0.2345
Mycobacterium tuberculosis	Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6	0.0076	0.0236	0.0647
Mycobacterium leprae	Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE)	0.0076	0.0236	0.0784
Trichomonas vaginalis	aldo/keto reductase, putative	0.0064	0	0.5
Leishmania major	propionyl-coa carboxylase beta chain, putative	0.0076	0.0236	0.0236
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 5 AccD5	0.0076	0.0236	0.0784
Toxoplasma gondii	acyl-CoA carboxyltransferase beta chain, putative	0.0076	0.0236	0.0236
Mycobacterium tuberculosis	Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase)	0.0076	0.0236	0.0647
Plasmodium vivax	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.0405	0.6879	0.5
Toxoplasma gondii	acetyl-coA carboxylase ACC2	0.0559	1	1
Schistosoma mansoni	pyruvate carboxylase	0.0213	0.3007	0.3007
Brugia malayi	hypothetical protein	0.0072	0.0165	0.0172
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0153	0.1799	0.1873
Brugia malayi	Pax transcription factor protein 2	0.0291	0.4577	0.4765
Mycobacterium tuberculosis	Probable pyruvate carboxylase Pca (pyruvic carboxylase)	0.0213	0.3007	0.8249
Loa Loa (eye worm)	pax transcription factor protein 2	0.0291	0.4577	0.4765
Trypanosoma cruzi	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0076	0.0236	0.0414
Toxoplasma gondii	acetyl-CoA carboxylase ACC1	0.0559	1	1
Trypanosoma cruzi	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0076	0.0236	0.0414
Trichomonas vaginalis	aldo/keto reductase, putative	0.0064	0	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0064	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0105	0.082	0.0854
Leishmania major	acetyl-CoA carboxylase, putative	0.0559	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0105	0.082	0.0854
Schistosoma mansoni	cathepsin D (A01 family)	0.0077	0.0261	0.0261
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.0213	0.3007	0.3007
Mycobacterium ulcerans	pyruvate carboxylase	0.0213	0.3007	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0077	0.0261	0.0261
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2	0.0213	0.3007	1
Brugia malayi	Carboxyl transferase domain containing protein	0.054	0.9604	1
Mycobacterium leprae	Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase)	0.0076	0.0236	0.0784
Mycobacterium leprae	Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP)	0.0213	0.3007	1
Trypanosoma cruzi	acetyl-CoA carboxylase	0.0346	0.5698	1
Toxoplasma gondii	pyruvate carboxylase	0.0213	0.3007	0.3007
Trichomonas vaginalis	aldo-keto reductase, putative	0.0064	0	0.5
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.0213	0.3007	0.5278
Entamoeba histolytica	hypothetical protein	0.0072	0.0165	0.2619
Loa Loa (eye worm)	transcription factor SMAD2	0.0127	0.127	0.1322
Trichomonas vaginalis	aldo-keto reductase, putative	0.0064	0	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0064	0	0.5
Leishmania major	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0076	0.0236	0.0236
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0245	0.3646	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0064	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	= 8.2 uM	PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (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: CHEMBL2357770

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 1756694