TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 489.027 | Formula: C25H29ClN2O4S
H donors: 1 H acceptors: 4 LogP: 4.79 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCC1(C)C(=O)NS(=O)(=O)c1ccc(cc1)C(C)(C)C
InChi: 1S/C25H29ClN2O4S/c1-23(2,3)17-7-11-20(12-8-17)33(31,32)27-21(29)24(4)15-16-28(24)22(30)25(13-14-25)18-5-9-19(26)10-6-18/h5-12H,13-16H2,1-4H3,(H,27,29)
InChiKey: ZFELHGZTKJURHI-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	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	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)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
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

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 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	ImpB/MucB/SamB family protein	0.0013	0.0103	0.0103
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0055	0.143	0.143
Echinococcus multilocularis	choline:ethanolamine kinase	0.0018	0.0267	0.0267
Echinococcus multilocularis	neuroligin	0.0055	0.143	0.143
Echinococcus granulosus	acetylcholinesterase	0.0324	1	1
Giardia lamblia	DINP protein human, muc B family	0.0013	0.0103	0.5
Echinococcus multilocularis	dna polymerase kappa	0.0013	0.0103	0.0103
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0103	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.143	0.143
Brugia malayi	ImpB/MucB/SamB family protein	0.0013	0.0103	0.0103
Plasmodium falciparum	choline kinase	0.0018	0.0267	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0998	0.0998
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0103	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.4282	0.4282
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0055	0.143	0.143
Onchocerca volvulus		0.0055	0.143	0.5
Echinococcus granulosus	choline:ethanolamine kinase	0.0018	0.0267	0.0267
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0013	0.0103	0.5
Onchocerca volvulus		0.0055	0.143	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0055	0.143	0.143
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0103	0.5
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0013	0.0103	0.0103
Mycobacterium ulcerans	carboxylesterase, LipT	0.0055	0.143	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0103	0.5
Onchocerca volvulus		0.0055	0.143	0.5
Schistosoma mansoni	acetylcholinesterase	0.0055	0.143	0.143
Loa Loa (eye worm)	hypothetical protein	0.0055	0.143	0.143
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0294	0.0294
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0103	0.5
Echinococcus granulosus	neuroligin	0.0055	0.143	0.143
Brugia malayi	MH2 domain containing protein	0.0144	0.4282	0.4282
Brugia malayi	Carboxylesterase family protein	0.0055	0.143	0.143
Schistosoma mansoni	hypothetical protein	0.0019	0.0294	0.0294
Schistosoma mansoni	hypothetical protein	0.0115	0.3342	0.3342
Loa Loa (eye worm)	hypothetical protein	0.0324	1	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0294	0.0294
Schistosoma mansoni	hypothetical protein	0.0019	0.0294	0.0294
Echinococcus granulosus	carboxylesterase 5A	0.0324	1	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0294	0.0294
Loa Loa (eye worm)	carboxylesterase	0.0055	0.143	0.143
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0294	0.0294
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0013	0.0103	0.0103
Schistosoma mansoni	hypothetical protein	0.0019	0.0294	0.0294
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0055	0.143	0.143
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0294	0.0294
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1606	0.1606
Schistosoma mansoni	DNA polymerase eta	0.0013	0.0103	0.0103
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0013	0.0103	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0055	0.143	0.143
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0103	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0055	0.143	0.143
Echinococcus multilocularis	dna polymerase eta	0.0013	0.0103	0.0103
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0294	0.0294
Brugia malayi	Carboxylesterase family protein	0.0324	1	1
Trypanosoma brucei	unspecified product	0.0013	0.0103	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0294	0.0294
Brugia malayi	hypothetical protein	0.0055	0.143	0.143
Loa Loa (eye worm)	hypothetical protein	0.0055	0.143	0.143
Schistosoma mansoni	hypothetical protein	0.0041	0.0998	0.0998
Echinococcus granulosus	acetylcholinesterase	0.0324	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0055	0.143	1
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0294	0.0294
Echinococcus granulosus	GPCR family 2	0.0019	0.0294	0.0294
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0055	0.143	0.143
Echinococcus multilocularis	geminin	0.0115	0.3342	0.3342
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0103	0.5
Brugia malayi	Carboxylesterase family protein	0.0055	0.143	0.143
Echinococcus granulosus	geminin	0.0115	0.3342	0.3342
Plasmodium vivax	choline kinase, putative	0.0018	0.0267	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0055	0.143	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0294	0.0294
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0013	0.0103	0.0103
Loa Loa (eye worm)	carboxylesterase	0.0324	1	1
Loa Loa (eye worm)	carboxylesterase	0.0055	0.143	0.143
Schistosoma mansoni	hypothetical protein	0.0115	0.3342	0.3342
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0013	0.0103	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.143	0.143
Schistosoma mansoni	gliotactin	0.0055	0.143	0.143
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0055	0.143	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0055	0.143	0.143
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0294	0.0294
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0013	0.0103	0.5
Brugia malayi	Carboxylesterase family protein	0.0055	0.143	0.143
Echinococcus multilocularis	carboxylesterase 5A	0.0324	1	1
Echinococcus granulosus	BC026374 protein S09 family	0.0055	0.143	0.143
Trypanosoma cruzi	DNA polymerase eta, putative	0.0013	0.0103	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0013	0.0103	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.1606	0.1606
Onchocerca volvulus		0.0055	0.143	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.143	0.143
Loa Loa (eye worm)	hypothetical protein	0.0324	1	1
Leishmania major	DNA polymerase kappa, putative	0.0013	0.0103	0.5
Loa Loa (eye worm)	choline/ethanolamine kinase	0.0018	0.0267	0.0267
Trypanosoma brucei	DNA polymerase eta, putative	0.0013	0.0103	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0055	0.143	0.143
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1606	0.1606
Trypanosoma brucei	DNA polymerase IV, putative	0.0013	0.0103	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0998	0.0998
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0013	0.0103	0.0103
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0013	0.0103	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0013	0.0103	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0324	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0324	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0103	0.5
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0103	0.0103
Toxoplasma gondii	phosphotransferase enzyme family protein	0.0018	0.0267	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0324	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0055	0.143	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0324	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.4282	0.4282
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0103	0.5
Echinococcus granulosus	dna polymerase eta	0.0013	0.0103	0.0103
Leishmania major	DNA polymerase eta, putative	0.0013	0.0103	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.143	0.143
Echinococcus multilocularis	para nitrobenzyl esterase	0.0055	0.143	0.143
Loa Loa (eye worm)	hypothetical protein	0.0055	0.143	0.143
Brugia malayi	Choline/ethanolamine kinase family protein	0.0018	0.0267	0.0267
Echinococcus granulosus	dna polymerase kappa	0.0013	0.0103	0.0103
Brugia malayi	Carboxylesterase family protein	0.0055	0.143	0.143
Trichomonas vaginalis	spcc417.12 protein, putative	0.0055	0.143	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0013	0.0103	0.5
Onchocerca volvulus		0.0055	0.143	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0103	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1606	0.1606
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0013	0.0103	0.0103

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.6234 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)	11.2202 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)	12.5893 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (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: CHEMBL1891107

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1541439