TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 507.175 | Formula: C18H11Cl4N3O4S
H donors: 2 H acceptors: 4 LogP: 4.29 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc(c(c1)Cl)S(=O)(=O)Nc1cc(Cl)c(c(c1)Cl)Oc1cncc(c1)C(=O)N
InChi: 1S/C18H11Cl4N3O4S/c19-10-1-2-16(13(20)4-10)30(27,28)25-11-5-14(21)17(15(22)6-11)29-12-3-9(18(23)26)7-24-8-12/h1-8,25H,(H2,23,26)
InChiKey: UOVZAVLNUTTZBU-UHFFFAOYSA-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	peroxisome proliferator-activated receptor gamma	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania major	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania braziliensis	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %
Echinococcus granulosus	ecdysone induced protein 78C	peroxisome proliferator-activated receptor gamma	477 aa	447 aa	28.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0009	0.431	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0009	0.431	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0009	0.431	1
Loa Loa (eye worm)	steroid hormone receptor	0.0009	0.431	0.431
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0009	0.431	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0009	0.431	0.431
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0009	0.431	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0009	0.431	0.431
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0009	0.431	0.431
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0009	0.431	0.431
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0009	0.431	0.431
Leishmania major	cytochrome p450-like protein	0.0015	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0009	0.431	0.431
Brugia malayi	Cytochrome P450 family protein	0.0015	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0009	0.431	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0009	0.431	0.431
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0009	0.431	0.431
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0009	0.431	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0009	0.431	0.431
Brugia malayi	nuclear receptor NHR-88	0.0009	0.431	0.431
Loa Loa (eye worm)	hypothetical protein	0.0009	0.431	0.431
Schistosoma mansoni	coup transcription factor	0.0009	0.431	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0015	1	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0015	1	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0009	0.431	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0009	0.431	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0009	0.431	0.431
Loa Loa (eye worm)	hypothetical protein	0.0009	0.431	0.431
Brugia malayi	nuclear hormone receptor	0.0009	0.431	0.431
Schistosoma mansoni	thyroid hormone receptor	0.0009	0.431	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0009	0.431	0.431
Loa Loa (eye worm)	hypothetical protein	0.0009	0.431	0.431
Loa Loa (eye worm)	hypothetical protein	0.0009	0.431	0.431
Onchocerca volvulus	Protein ultraspiracle homolog	0.0009	0.431	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0009	0.431	0.431
Onchocerca volvulus		0.0009	0.431	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0009	0.431	0.431
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0009	0.431	0.431
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0009	0.431	0.431
Brugia malayi	ecdysteroid receptor	0.0009	0.431	0.431
Schistosoma mansoni	nuclear hormone receptor	0.0009	0.431	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0009	0.431	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.431	0.431
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0009	0.431	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.431	0.431
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0009	0.431	0.431
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	0.431	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0009	0.431	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0009	0.431	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0009	0.431	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0009	0.431	0.431
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0009	0.431	0.431
Loa Loa (eye worm)	CYP4Cod1	0.0015	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0009	0.431	1
Trypanosoma cruzi	cytochrome P450, putative	0.0015	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0009	0.431	0.431
Loa Loa (eye worm)	hypothetical protein	0.0011	0.5734	0.5734
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	0.431	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.431	0.431
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	0.431	1
Onchocerca volvulus	Bile acid receptor homolog	0.0009	0.431	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0009	0.431	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0009	0.431	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0009	0.431	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0009	0.431	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0009	0.431	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0009	0.431	0.431
Echinococcus multilocularis	ecdysone induced protein 78C	0.0009	0.431	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0009	0.431	0.431
Trypanosoma brucei	cytochrome P450, putative	0.0015	1	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0009	0.431	1
Brugia malayi	steroid hormone receptor	0.0009	0.431	0.431
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0009	0.431	0.431
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0009	0.431	1
Brugia malayi	Steroid receptor seven-up type 2	0.0009	0.431	0.431
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	0.431	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0009	0.431	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.431	0.431
Echinococcus multilocularis	FTZ F1 alpha	0.0009	0.431	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 0.2 uM	Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay	ChEMBL.	23294830
Efficacy (binding)	= 20 %	Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay relative to rosiglitazone	ChEMBL.	23294830
IC50 (ADMET)	= 0.03 uM	Inhibition of CYP3A4 (unknown origin)	ChEMBL.	23294830
IC50 (binding)	= 0.032 uM	Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay	ChEMBL.	23294830

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: CHEMBL2338481

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1732299