TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 521.588 | Formula: C26H27N5O5S
H donors: 3 H acceptors: 5 LogP: 3.38 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)nc([nH]2)O
InChi: 1S/C26H27N5O5S/c1-2-36-24-6-4-3-5-23(24)30-13-15-31(16-14-30)25(32)18-7-9-19(10-8-18)29-37(34,35)20-11-12-21-22(17-20)28-26(33)27-21/h3-12,17,29H,2,13-16H2,1H3,(H2,27,28,33)
InChiKey: YOTDGZDZJATVAS-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	adrenoceptor beta 2, surface	Starlite/ChEMBL	No references

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
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0765	0.0765
Trypanosoma brucei	cysteine peptidase, Clan CA, family C54, putative	0.0026	0.0128	0.0567
Trypanosoma brucei	polo-like protein kinase	0.0096	0.115	1
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.115	0.3386
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.019	0.019
Brugia malayi	Cytochrome P450 family protein	0.006	0.0615	0.2166
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.0548	0.1929
Brugia malayi	RNA binding protein	0.007	0.0765	0.2693
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0096	0.115	0.115
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0482	0.0482
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.115	0.3386
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0765	0.0765
Echinococcus multilocularis	Peptidase C54	0.0067	0.0725	0.0725
Trichomonas vaginalis	CAMK family protein kinase	0.0048	0.0441	0.1171
Echinococcus granulosus	dna polymerase eta	0.0022	0.0067	0.0067
Trypanosoma cruzi	AUT2/APG4/ATG4 cysteine peptidase, putative	0.0067	0.0725	0.6079
Echinococcus multilocularis	cysteine protease atg4b	0.0067	0.0725	0.0725
Leishmania major	AUT2/APG4/ATG4 cysteine peptidase, putative	0.0026	0.0128	0.0567
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.0067	0.0235
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0127	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0067	0.0095
Echinococcus multilocularis	dna polymerase kappa	0.0022	0.0067	0.0067
Entamoeba histolytica	peptidase, C54 family	0.0067	0.0725	0.6079
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.0127	0.0554
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0127	0.0181
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0026	0.0127	0.1032
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0022	0.0067	0.0067
Trichomonas vaginalis	Clan CA, family C54, ATG4-like cysteine peptidase	0.0067	0.0725	0.2058
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.0127	0.0554
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.019	0.019
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0482	0.0482
Trichomonas vaginalis	set domain proteins, putative	0.0242	0.3266	1
Brugia malayi	Peptidase family C54 containing protein	0.0067	0.0725	0.2555
Trypanosoma brucei	cytochrome P450, putative	0.0026	0.0127	0.0554
Loa Loa (eye worm)	hypothetical protein	0.0498	0.7	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.019	0.0272
Brugia malayi	TAR-binding protein	0.007	0.0765	0.2693
Echinococcus granulosus	cysteine protease atg4b	0.0067	0.0725	0.0725
Schistosoma mansoni	microtubule-associated protein tau	0.0705	1	1
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0096	0.115	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0482	0.0482
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0022	0.0067	0.0095
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.019	0.019
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.019	0.019
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.0649	1
Schistosoma mansoni	kinase	0.0049	0.046	0.046
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C54, putative	0.0026	0.0128	0.0567
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0482	0.0482
Entamoeba histolytica	peptidase, C54 family	0.0026	0.0128	0.0567
Entamoeba histolytica	peptidase, C54 family	0.0026	0.0128	0.0567
Echinococcus multilocularis	geminin	0.0173	0.2264	0.2264
Schistosoma mansoni	family C54 unassigned peptidase (C54 family)	0.0067	0.0725	0.0725
Echinococcus multilocularis	dna polymerase eta	0.0022	0.0067	0.0067
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.115	0.3386
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0096	0.115	0.141
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0062	0.0649	0.0649
Entamoeba histolytica	peptidase, C54 family	0.0026	0.0128	0.0567
Schistosoma mansoni	hypothetical protein	0.0173	0.2264	0.2264
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.019	0.019
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0096	0.115	1
Echinococcus granulosus	Peptidase C54	0.0067	0.0725	0.0725
Schistosoma mansoni	hypothetical protein	0.0038	0.0294	0.0294
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.115	0.3386
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0213	0.2839	0.4056
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0127	0.0447
Schistosoma mansoni	hypothetical protein	0.0173	0.2264	0.2264
Leishmania major	cytochrome p450-like protein	0.0026	0.0127	0.0554
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.0765	0.2693
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.0649	1
Schistosoma mansoni	autophagin-1 (C54 family)	0.0067	0.0725	0.0725
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0062	0.0649	0.5372
Entamoeba histolytica	peptidase, C54 family	0.0026	0.0128	0.0567
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.0649	0.0649
Onchocerca volvulus		0.0242	0.3266	0.4517
Brugia malayi	Phospholipase A2 family protein	0.0105	0.1274	0.4486
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0765	0.0765
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.0765	0.1092
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0548	0.0782
Loa Loa (eye worm)	RNA binding protein	0.007	0.0765	0.1092
Trichomonas vaginalis	Clan CA, family C54, ATG4-like cysteine peptidase	0.0067	0.0725	0.2058
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0174	0.0174
Plasmodium vivax	SET domain protein, putative	0.003	0.019	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0026	0.0127	0.0181
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0482	0.0482
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.115	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0062	0.0649	1
Onchocerca volvulus	Phospholipase A2 homolog	0.0105	0.1274	0.1591
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0062	0.0649	0.0649
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.019	0.019
Leishmania major	AUT2/APG4/ATG4 cysteine peptidase, putative	0.0067	0.0725	0.6079
Loa Loa (eye worm)	cytochrome P450 family protein	0.006	0.0615	0.0878
Trichomonas vaginalis	Clan CA, family C54, ATG4-like cysteine peptidase	0.0067	0.0725	0.2058
Loa Loa (eye worm)	hypothetical protein	0.0105	0.1274	0.1819
Loa Loa (eye worm)	TAR-binding protein	0.007	0.0765	0.1092
Echinococcus granulosus	dna polymerase kappa	0.0022	0.0067	0.0067
Trichomonas vaginalis	Clan CA, family C54, ATG4-like cysteine peptidase	0.0067	0.0725	0.2058
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0482	0.0482
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.0649	0.0649
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.0548	0.0782
Schistosoma mansoni	serine/threonine protein kinase	0.0096	0.115	0.115
Toxoplasma gondii	aldehyde dehydrogenase	0.0062	0.0649	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0096	0.115	0.115
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.019	0.1188
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0294	0.1036
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.0649	1
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0127	0.0447
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.0067	0.0235
Trypanosoma cruzi	AUT2/APG4/ATG4 cysteine peptidase, putative	0.0026	0.0128	0.0567
Trichomonas vaginalis	Clan CA, family C54, ATG4-like cysteine peptidase	0.0067	0.0725	0.2058
Brugia malayi	serine/threonine-protein kinase plk-2	0.0096	0.115	0.4051
Brugia malayi	Pre-SET motif family protein	0.0213	0.2839	1
Echinococcus multilocularis	tar DNA binding protein	0.007	0.0765	0.0765
Brugia malayi	Pre-SET motif family protein	0.003	0.019	0.0669
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0294	0.042
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0765	0.0765
Plasmodium falciparum	cysteine protease ATG4, putative	0.0026	0.0128	0.5
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0725	0.1036
Onchocerca volvulus	Phospholipase A2 homolog	0.0498	0.7	1
Echinococcus granulosus	geminin	0.0173	0.2264	0.2264
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0096	0.115	0.1643
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.115	0.3386
Schistosoma mansoni	DNA polymerase eta	0.0022	0.0067	0.0067
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0482	0.1697
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0022	0.0067	0.0067
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0482	0.0688
Schistosoma mansoni	family C54 unassigned peptidase (C54 family)	0.0067	0.0725	0.0725
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.0548	0.1929
Trypanosoma brucei	AUT2/APG4/ATG4 cysteine peptidase, putative	0.0067	0.0725	0.6079
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.115	1
Giardia lamblia	Kinase, PLK	0.0096	0.115	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.019	0.019
Echinococcus granulosus	tar DNA binding protein	0.007	0.0765	0.0765
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0022	0.0067	0.0067
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0482	0.0482
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0022	0.0067	0.0067
Trichomonas vaginalis	CAMK family protein kinase	0.0048	0.0441	0.1171
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.115	0.3386
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.115	0.3386
Echinococcus multilocularis	microtubule associated protein 2	0.0705	1	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0765	0.0765

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.5805 uM	PUBCHEM_BIOASSAY: qHTS assay of beta-arrestin-biased ligands of beta2-adrenergic receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID485386, AID504448, AID504454, AID504459]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL1358994

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 1196069