TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 564.668 | Formula: C31H33FN2O5S
H donors: 1 H acceptors: 4 LogP: 4.64 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@@H](N1C[C@@H](C)[C@H](CN(C(=O)Cc2ccccc2)C)Oc2c(S1(=O)=O)ccc(c2)C#Cc1ccccc1F)C
InChi: 1S/C31H33FN2O5S/c1-22-19-34(23(2)21-35)40(37,38)30-16-14-25(13-15-26-11-7-8-12-27(26)32)17-28(30)39-29(22)20-33(3)31(36)18-24-9-5-4-6-10-24/h4-12,14,16-17,22-23,29,35H,18-21H2,1-3H3/t22-,23+,29+/m1/s1
InChiKey: ZWIWLPQXFVXUPT-AFKLWXAFSA-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
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
Onchocerca volvulus		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
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0195	0.0454
Schistosoma mansoni	coup transcription factor	0.006	0.0578	0.039
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0029	0.0205	0.5182
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.1229	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0114	0.1229	0.3134
Mycobacterium leprae	Polyketide synthase Pks13	0.0045	0.0395	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0334	0.3876	0.3754
Schistosoma mansoni	steroid hormone receptor ad4bp	0.006	0.0578	0.039
Onchocerca volvulus		0.0028	0.0195	0.001
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0028	0.0195	0.0454
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.1229	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0195	0.0454
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.003	0.0216	0.5463
Echinococcus multilocularis	FTZ F1 alpha	0.006	0.0578	0.0406
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.006	0.0578	0.1446
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.081	0.9617	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0024	0.0145	0.172
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0045	0.0395	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0578	0.1446
Brugia malayi	nuclear receptor NHR-67	0.0028	0.0195	0.0008
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.006	0.0578	0.1047
Brugia malayi	tailless protein	0.0028	0.0195	0.0008
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.003	0.0216	0.4065
Onchocerca volvulus	Fatty acid synthase homolog	0.0054	0.0507	0.0994
Mycobacterium ulcerans	Type I modular polyketide synthase	0.003	0.0216	0.4065
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.1229	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0195	0.0454
Schistosoma mansoni	retinoic acid receptor RXR	0.0842	1	1
Mycobacterium ulcerans	polyketide synthase	0.0032	0.0238	0.481
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.006	0.0578	0.1047
Brugia malayi	Steroid receptor seven-up type 2	0.006	0.0578	0.1047
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0017	0.0059	0.1505
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0236	0.056
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0334	0.3876	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.006	0.0578	0.039
Loa Loa (eye worm)	fatty acid synthase	0.003	0.0211	0.0495
Brugia malayi	Nuclear hormone receptor-like 1	0.0032	0.0236	0.012
Echinococcus granulosus	ecdysone induced protein 78C	0.006	0.0578	0.039
Brugia malayi	ecdysone receptor	0.0028	0.0195	0.0008
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.006	0.0578	0.0406
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0024	0.0145	0.172
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0032	0.0236	0.0042
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0334	0.3876	1
Onchocerca volvulus		0.0291	0.3358	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.006	0.0578	0.0406
Schistosoma mansoni	RAR-like nuclear receptor	0.006	0.0578	0.039
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0114	0.1229	0.1054
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0045	0.0395	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.006	0.0578	0.039
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.003	0.0216	0.4065
Toxoplasma gondii	type I fatty acid synthase, putative	0.0021	0.0111	0.3708
Brugia malayi	Nuclear hormone receptor-like 1	0.0032	0.0236	0.012
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0236	0.056
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0195	0.0454
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0334	0.3876	0.3754
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0195	0.0454
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0032	0.0238	0.6033
Loa Loa (eye worm)	hypothetical protein	0.006	0.0578	0.1446
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0032	0.0238	0.481
Brugia malayi	Pax transcription factor protein 2	0.0291	0.3358	0.8592
Loa Loa (eye worm)	hypothetical protein	0.006	0.0578	0.1446
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.006	0.0578	0.0406
Loa Loa (eye worm)	hypothetical protein	0.006	0.0578	0.1446
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.006	0.0578	0.039
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.003	0.0216	0.4065
Onchocerca volvulus	Protein ultraspiracle homolog	0.006	0.0578	0.1219
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0195	0.0454
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0028	0.0195	0.001
Brugia malayi	Nuclear hormone receptor E75	0.0028	0.0195	0.0008
Brugia malayi	nuclear receptor RXR	0.0028	0.0195	0.0008
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.006	0.0578	0.1446
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.1229	1
Brugia malayi	hypothetical protein	0.0028	0.0195	0.0008
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0022	0.0114	0.288
Echinococcus granulosus	FTZ F1 alpha	0.006	0.0578	0.039
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.006	0.0578	0.1047
Loa Loa (eye worm)	DR-78	0.0028	0.0195	0.0454
Brugia malayi	nuclear hormone receptor family member odr-7	0.0028	0.0195	0.0008
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0114	0.1229	0.1097
Brugia malayi	orphan nuclear receptor NR2E1	0.0028	0.0195	0.0008
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0032	0.0238	0.6033
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0032	0.0236	0.0043
Onchocerca volvulus		0.006	0.0578	0.1219
Onchocerca volvulus	Bile acid receptor homolog	0.006	0.0578	0.1219
Mycobacterium ulcerans	polyketide synthase Pks13	0.0045	0.0395	1
Brugia malayi	nuclear receptor NHR-88	0.006	0.0578	0.1047
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.006	0.0578	0.1446
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0025	0.015	0.3792
Toxoplasma gondii	type I fatty acid synthase, putative	0.0032	0.0238	1
Brugia malayi	nuclear receptor NHR-88	0.0028	0.0195	0.0008
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.006	0.0578	0.039
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.006	0.0578	0.0406
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.006	0.0578	0.1047
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0032	0.0236	0.056
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0025	0.0155	0.2064
Echinococcus multilocularis	thyroid hormone receptor alpha	0.006	0.0578	0.0406
Echinococcus multilocularis	transcription factor Dp 1	0.0193	0.2182	0.2109
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0334	0.3876	0.3907
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.003	0.0216	0.0065
Loa Loa (eye worm)	nuclear hormone receptor	0.0028	0.0195	0.0454
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.006	0.0578	0.1047
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0028	0.0195	0.0454
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.006	0.0578	0.039
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.006	0.0578	0.1219
Schistosoma mansoni	serine/threonine protein kinase	0.0114	0.1229	0.1054
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0057	0.054	0.0946
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0032	0.0238	0.481
Echinococcus granulosus	transcription factor Dp 1	0.0193	0.2182	0.2026
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0195	0.0454
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.006	0.0578	0.039
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.003	0.0216	0.5463
Mycobacterium ulcerans	thioesterase TesA	0.0025	0.0155	0.2064
Loa Loa (eye worm)	steroid hormone receptor	0.006	0.0578	0.1446
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.006	0.0578	0.1047
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.006	0.0578	0.039
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0032	0.0236	0.0042
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0334	0.3876	1
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.1229	1
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0032	0.0238	0.481
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0195	0.0454
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.006	0.0578	0.1047
Brugia malayi	serine/threonine-protein kinase plk-2	0.0114	0.1229	0.2814
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.006	0.0578	0.1047
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0462	0.1147
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0114	0.1229	0.3275
Mycobacterium ulcerans	Type I modular polyketide synthase	0.003	0.0216	0.4065
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0334	0.3876	1
Brugia malayi	conserved hypotetical protein	0.0028	0.0195	0.0008
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.006	0.0578	0.1047
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0032	0.0236	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0236	0.056
Loa Loa (eye worm)	hypothetical protein	0.006	0.0578	0.1446
Mycobacterium ulcerans	Type I modular polyketide synthase	0.003	0.0216	0.4065
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0236	0.056
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.006	0.0578	0.039
Loa Loa (eye worm)	hypothetical protein	0.006	0.0578	0.1446
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0195	0.0454
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0028	0.0192	0.0446
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.006	0.0578	0.039
Brugia malayi	hypothetical protein	0.0032	0.0236	0.012
Schistosoma mansoni	thyroid hormone receptor	0.006	0.0578	0.039
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.006	0.0578	0.1047
Onchocerca volvulus		0.0052	0.0484	0.0923
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.1229	1
Brugia malayi	nuclear receptor RXR	0.0032	0.0236	0.012
Brugia malayi	nuclear hormone receptor	0.0028	0.0195	0.0008
Brugia malayi	nuclear hormone receptor	0.006	0.0578	0.1047
Brugia malayi	ecdysteroid receptor	0.006	0.0578	0.1047
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0032	0.0238	0.481
Brugia malayi	steroid hormone receptor	0.006	0.0578	0.1047
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.006	0.0578	0.1446
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.006	0.0578	0.1047
Brugia malayi	hypothetical protein	0.0032	0.0236	0.012
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0195	0.0454
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.006	0.0578	0.1446
Brugia malayi	Nuclear hormone receptor-like 1	0.006	0.0578	0.1047
Loa Loa (eye worm)	hypothetical protein	0.006	0.0578	0.1446
Schistosoma mansoni	kinase	0.0058	0.0552	0.0364
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.1229	1
Brugia malayi	hypothetical protein	0.0028	0.0195	0.0008
Mycobacterium ulcerans	polyketide synthase	0.003	0.0216	0.4065
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.002	0.0089	0.2574
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0236	0.056
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.006	0.0578	0.1446
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.003	0.0216	0.5463
Loa Loa (eye worm)	pax transcription factor protein 2	0.0291	0.3358	0.8655
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0025	0.0155	0.3934
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0334	0.3876	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0195	0.0454
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0028	0.0195	0.0008
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0028	0.0195	0.001
Mycobacterium ulcerans	thioesterase	0.0025	0.0155	0.2064
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0334	0.3876	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.006	0.0578	0.0406
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.006	0.0578	0.039
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0028	0.0192	0.4861
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.006	0.0578	0.1047
Schistosoma mansoni	thyroid hormone receptor	0.006	0.0578	0.039
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0195	0.0454
Giardia lamblia	Kinase, PLK	0.0114	0.1229	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0032	0.0238	0.481
Schistosoma mansoni	nuclear hormone receptor	0.006	0.0578	0.039
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.006	0.0578	0.0406
Brugia malayi	Nuclear hormone receptor E75	0.0028	0.0195	0.0008
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0029	0.0205	0.5182
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.006	0.0578	0.039
Brugia malayi	photoreceptor-specific nuclear receptor	0.006	0.0578	0.1047
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0032	0.0238	0.6033
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.006	0.0578	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0195	0.0454
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.006	0.0578	0.1446
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0024	0.0145	0.172
Onchocerca volvulus		0.0028	0.0195	0.001
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0334	0.3876	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0057	0.0094
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0028	0.0195	0.0008
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.006	0.0578	0.1047
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.006	0.0578	0.039
Loa Loa (eye worm)	hypothetical protein	0.006	0.0578	0.1446

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	= 5.88 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: CHEMBL2360167

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 1752383