TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 456.983 | Formula: C21H29ClN2O5S
H donors: 1 H acceptors: 2 LogP: 3.79 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(C)c(cc1OC)CCN(CCOc1ccc(cc1Cl)NS(=O)(=O)C)C
InChi: 1S/C21H29ClN2O5S/c1-15-12-20(27-3)21(28-4)13-16(15)8-9-24(2)10-11-29-19-7-6-17(14-18(19)22)23-30(5,25)26/h6-7,12-14,23H,8-11H2,1-5H3
InChiKey: FXRKWCUKVZCRPR-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Echinococcus granulosus	tar DNA binding protein	0.0144	0.256	0.7219
Mycobacterium ulcerans	esterase/lipase LipP	0.0075	0.1023	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0075	0.1023	0.5
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1023	0.2407
Echinococcus multilocularis	GPCR, family 2	0.0035	0.0141	0.0397
Schistosoma mansoni	ets-related	0.022	0.4251	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0141	0.0332
Brugia malayi	Ets-domain containing protein	0.0072	0.0969	0.228
Schistosoma mansoni	hypothetical protein	0.0038	0.0215	0.0505
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0447	0.1261
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0035	0.0141	0.0397
Trichomonas vaginalis	penicillin-binding protein, putative	0.0075	0.1023	0.5
Trichomonas vaginalis	esterase, putative	0.0075	0.1023	0.5
Mycobacterium ulcerans	hypothetical protein	0.0075	0.1023	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0215	0.5
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0075	0.1023	0.0239
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0035	0.0141	0.0332
Mycobacterium leprae	conserved hypothetical protein	0.0075	0.1023	0.5
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0065	0.0804	0.2267
Schistosoma mansoni	hypothetical protein	0.0035	0.0141	0.0332
Brugia malayi	hypothetical protein	0.0038	0.0215	0.0505
Schistosoma mansoni	tar DNA-binding protein	0.0144	0.256	0.6023
Leishmania major	hypothetical protein, conserved	0.0075	0.1023	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0215	0.5
Schistosoma mansoni	hypothetical protein	0.0035	0.0141	0.0332
Schistosoma mansoni	hypothetical protein	0.0035	0.0141	0.0332
Trichomonas vaginalis	penicillin-binding protein, putative	0.0075	0.1023	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0215	0.0505
Schistosoma mansoni	hypothetical protein	0.0076	0.105	0.247
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0075	0.1023	0.2407
Trypanosoma cruzi	hypothetical protein, conserved	0.0075	0.1023	0.5
Mycobacterium tuberculosis	Probable lipase LipE	0.0075	0.1023	0.0239
Onchocerca volvulus		0.0075	0.1023	0.4289
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0035	0.0141	0.0332
Echinococcus granulosus	GPCR family 2	0.0035	0.0141	0.0397
Schistosoma mansoni	tar DNA-binding protein	0.0144	0.256	0.6023
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0447	0.1261
Brugia malayi	latrophilin 2 splice variant baaae	0.0076	0.105	0.247
Echinococcus granulosus	geminin	0.0188	0.3547	1
Mycobacterium tuberculosis	Conserved protein	0.0075	0.1023	0.0239
Brugia malayi	RNA binding protein	0.0144	0.256	0.6023
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0804	0.1891
Toxoplasma gondii	ABC1 family protein	0.0075	0.1023	1
Brugia malayi	Latrophilin receptor protein 2	0.0035	0.0141	0.0332
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0447	0.1052
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0447	0.1261
Brugia malayi	beta-lactamase	0.0075	0.1023	0.2407
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1833	0.4312
Onchocerca volvulus		0.0075	0.1023	0.4289
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0072	0.0969	0.228
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0075	0.1023	0.0239
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0447	0.1261
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0065	0.0804	0.2267
Brugia malayi	beta-lactamase family protein	0.0075	0.1023	0.2407
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0075	0.1023	0.2407
Mycobacterium tuberculosis	Probable esterase LipL	0.0075	0.1023	0.0239
Mycobacterium leprae	Probable lipase LipE	0.0075	0.1023	0.5
Loa Loa (eye worm)	fli-1 protein	0.022	0.4251	1
Brugia malayi	TAR-binding protein	0.0144	0.256	0.6023
Plasmodium vivax	hypothetical protein, conserved	0.0075	0.1023	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0075	0.1023	0.2886
Onchocerca volvulus		0.0075	0.1023	0.4289
Mycobacterium tuberculosis	Probable lipase LipD	0.0075	0.1023	0.0239
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1023	0.2407
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0447	0.1052
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0075	0.1023	0.2407
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0215	0.0605
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0144	0.256	0.6023
Loa Loa (eye worm)	TAR-binding protein	0.0144	0.256	0.6023
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0035	0.0141	0.0397
Brugia malayi	Ets-domain containing protein	0.0072	0.0969	0.228
Brugia malayi	hypothetical protein	0.0136	0.2386	0.5613
Entamoeba histolytica	hypothetical protein	0.0038	0.0215	0.5
Loa Loa (eye worm)	beta-lactamase	0.0075	0.1023	0.2407
Mycobacterium tuberculosis	Probable hydrolase	0.0075	0.1023	0.0239
Schistosoma mansoni	hypothetical protein	0.0035	0.0141	0.0332
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0111	0.1833	0.4312
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0035	0.0141	0.0397
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1023	0.2407
Mycobacterium ulcerans	lipase LipD	0.0075	0.1023	1
Echinococcus multilocularis	GA binding protein alpha chain	0.0072	0.0969	0.2733
Trypanosoma brucei	hypothetical protein, conserved	0.0075	0.1023	0.5
Echinococcus granulosus	GA binding protein alpha chain	0.0072	0.0969	0.2733
Mycobacterium tuberculosis	Conserved protein	0.0075	0.1023	0.0239
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0111	0.1833	0.4312
Loa Loa (eye worm)	hypothetical protein	0.0136	0.2386	0.5613
Trichomonas vaginalis	D-aminoacylase, putative	0.0075	0.1023	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0144	0.256	0.6023
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1023	0.2407
Echinococcus multilocularis	tar DNA binding protein	0.0144	0.256	0.7219
Trichomonas vaginalis	D-aminoacylase, putative	0.0075	0.1023	0.5
Echinococcus multilocularis	geminin	0.0188	0.3547	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0215	0.0605
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0736	0.1731
Loa Loa (eye worm)	hypothetical protein	0.0076	0.105	0.247
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0075	0.1023	0.0239
Brugia malayi	RNA recognition motif domain containing protein	0.0144	0.256	0.6023
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0447	0.1052
Schistosoma mansoni	tar DNA-binding protein	0.0144	0.256	0.6023
Brugia malayi	beta-lactamase family protein	0.0075	0.1023	0.2407
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0035	0.0141	0.0397
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0447	0.1052
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0075	0.1023	0.2886
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0447	0.1052
Schistosoma mansoni	hypothetical protein	0.0188	0.3547	0.8343
Mycobacterium ulcerans	beta-lactamase	0.0075	0.1023	1
Mycobacterium tuberculosis	Conserved protein	0.0075	0.1023	0.0239
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0804	0.1891
Schistosoma mansoni	gabp alpha	0.0072	0.0969	0.228
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0075	0.1023	0.2407
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0075	0.1023	1
Brugia malayi	Fli-1 protein	0.022	0.4251	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1023	0.2407
Schistosoma mansoni	tar DNA-binding protein	0.0144	0.256	0.6023
Schistosoma mansoni	hypothetical protein	0.0188	0.3547	0.8343
Trypanosoma cruzi	hypothetical protein, conserved	0.0075	0.1023	0.5
Entamoeba histolytica	hypothetical protein	0.0038	0.0215	0.5
Onchocerca volvulus	Huntingtin homolog	0.0136	0.2386	1
Loa Loa (eye worm)	RNA binding protein	0.0144	0.256	0.6023
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0111	0.1833	0.4312
Loa Loa (eye worm)	hypothetical protein	0.0136	0.2386	0.5613
Onchocerca volvulus	Huntingtin homolog	0.0136	0.2386	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1023	0.2407

Activities

Activity type	Activity value	Assay description	Source	Reference
Delta APD90 (functional)	= 22.2 %	Effect of 1 microM of compound, on action potential duration (APD) was determined in isolated guinea-pig papillary muscles at 3 Hz	ChEMBL.	9990462
Delta APD90 (functional)	= 37.8 %	Effect of 1 microM of compound, on action potential duration (APD) was determined in isolated guinea-pig papillary muscles at 1 Hz.	ChEMBL.	9990462
Delta ERPc (functional)	= 28 %	Effective refractory period of contractile response in isolated guinea-pig papillary muscles at 1 Hz and 1 uM.	ChEMBL.	9990462
Delta ERPc (functional)	= 33.1 %	Effective refractory period of contractile response in isolated guinea-pig papillary muscles at 3 Hz and 1 uM.	ChEMBL.	9990462
Ratio (functional)	= 82	Ratio of APD prolongation was measured as percent change at 3 Hz/1 Hz	ChEMBL.	9990462
Ratio (functional)	= 118	Ratio of ERPc prolongation was measured as percent change at 3 Hz/1 Hz	ChEMBL.	9990462

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: CHEMBL169155

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 290467