TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 596.162 | Formula: C26H34ClN5O5S2
H donors: 0 H acceptors: 5 LogP: 4.12 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)N(c1sc2c(n1)c(C)ccc2)CCN(C)C.Cl
InChi: 1S/C26H33N5O5S2.ClH/c1-5-36-26(33)29-14-16-30(17-15-29)38(34,35)21-11-9-20(10-12-21)24(32)31(18-13-28(3)4)25-27-23-19(2)7-6-8-22(23)37-25;/h6-12H,5,13-18H2,1-4H3;1H
InChiKey: IOHBTGUIACVRSP-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	bromodomain adjacent to zinc finger domain, 2B	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570

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 multilocularis	dnaJ subfamily B	0.0494	0.3115	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0258	0.0773
Echinococcus multilocularis	cpg binding protein	0.0039	0.0152	0.0488
Schistosoma mansoni	hypothetical protein	0.0494	0.3115	1
Schistosoma mansoni	cytochrome b	0.0267	0.1635	0.522
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0021	0.0032	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0037	0.0222
Echinococcus granulosus	fetal alzheimer antigen falz	0.0029	0.0088	0.0283
Plasmodium falciparum	cytochrome b	0.0437	0.2742	1
Schistosoma mansoni	jumonji domain containing protein	0.0092	0.0495	0.1538
Toxoplasma gondii	cytochrome b	0.0437	0.2742	1
Echinococcus granulosus	cpg binding protein	0.0039	0.0152	0.0488
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0258	0.0773
Echinococcus granulosus	zinc finger protein	0.0026	0.0065	0.0208
Brugia malayi	Bromodomain containing protein	0.0093	0.0501	0.3059
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0219	0.1331
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0029	0.0088	0.0283
Brugia malayi	PHD-finger family protein	0.0035	0.0127	0.0774
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0246	0.1502
Echinococcus granulosus	lysine specific demethylase 5A	0.0047	0.0204	0.0653
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0258	0.0828
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0258	0.0828
Loa Loa (eye worm)	cytochrome b	0.0267	0.1635	1
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0021	0.0032	0.0103
Loa Loa (eye worm)	jmjC domain-containing protein	0.0047	0.0204	0.124
Giardia lamblia	PHD finger protein 15	0.0035	0.0127	0.5
Echinococcus granulosus	dnaJ subfamily B	0.0494	0.3115	1
Onchocerca volvulus	Alhambra homolog	0.0035	0.0127	0.0003
Echinococcus granulosus	cytochrome B	0.0437	0.2742	0.8801
Echinococcus multilocularis	lysine specific demethylase 5A	0.0043	0.0176	0.0564
Brugia malayi	F/Y-rich N-terminus family protein	0.0024	0.0057	0.0343
Mycobacterium ulcerans	ubiquinol-cytochrome C reductase QcrB	0.1551	1	0.5
Schistosoma mansoni	bromodomain containing protein	0.0078	0.0409	0.126
Echinococcus granulosus	histone lysine methyltransferase setb	0.0021	0.0037	0.0119
Schistosoma mansoni	cpg binding protein	0.0039	0.0152	0.0431
Loa Loa (eye worm)	bromodomain containing protein	0.0021	0.0037	0.0221
Echinococcus granulosus	PHD finger protein rhinoceros	0.0035	0.0127	0.0409
Schistosoma mansoni	cpg binding protein	0.0035	0.0124	0.0341
Onchocerca volvulus		0.1551	1	1
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0035	0.0127	0.0409
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0258	0.0828
Echinococcus granulosus	jumonji domain containing protein	0.0049	0.0217	0.0697
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0029	0.0088	0.0226
Brugia malayi	PHD-finger family protein	0.0032	0.0107	0.0648
Echinococcus granulosus	peregrin	0.0038	0.0146	0.0469
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.0377	0.1159
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0115	0.0649	0.2084
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0124	0.0753
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0258	0.1572
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0021	0.0037	0.0061
Echinococcus multilocularis	zinc finger protein	0.0026	0.0065	0.0208
Loa Loa (eye worm)	hypothetical protein	0.006	0.0291	0.1776
Brugia malayi	jmjC domain containing protein	0.0047	0.0204	0.124
Toxoplasma gondii	apocytochrome b, putative	0.017	0.1005	0.3357
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0021	0.0032	0.0045
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0074	0.0381	0.1222
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0021	0.0037	0.0119
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0069	0.0345	0.0831
Schistosoma mansoni	hypothetical protein	0.0035	0.0127	0.0352
Trypanosoma cruzi	ISWI complex protein	0.0018	0.0018	0.5
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0021	0.0032	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0454	0.2775
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0035	0.0127	0.0352
Loa Loa (eye worm)	PHD-finger family protein	0.0035	0.0127	0.0774
Mycobacterium tuberculosis	Probable ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit)	0.1551	1	0.5
Loa Loa (eye worm)	PHD-finger family protein	0.0025	0.006	0.0364
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.0181	0.058
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0047	0.0204	0.0598
Loa Loa (eye worm)	hypothetical protein	0.0046	0.02	0.1217
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0127	0.0774
Schistosoma mansoni	cpg binding protein	0.0039	0.0152	0.0431
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0258	0.1572
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0115	0.0649	0.2084
Schistosoma mansoni	zinc finger protein	0.0026	0.0065	0.015
Echinococcus multilocularis	jumonji domain containing protein	0.0049	0.0217	0.0697
Wolbachia endosymbiont of Brugia malayi	cytochrome b subunit of the bc complex	0.0437	0.2742	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0047	0.0204	0.0598
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0124	0.0753
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0258	0.0828
Brugia malayi	cytochrome b	0.0267	0.1635	1
Brugia malayi	Bromodomain containing protein	0.0046	0.0199	0.1214
Loa Loa (eye worm)	jmjC domain-containing protein	0.0073	0.0372	0.2268
Plasmodium vivax	cytochrome b	0.0437	0.2742	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0021	0.0037	0.0061
Brugia malayi	jmjC domain containing protein	0.0115	0.0649	0.3967
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0258	0.0773
Trypanosoma cruzi	ISWI complex protein	0.0018	0.0018	0.5
Brugia malayi	Bromodomain containing protein	0.0038	0.0146	0.0888
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.0181	0.058
Schistosoma mansoni	cytochrome b	0.0437	0.2742	0.8794
Leishmania major	hypothetical protein, conserved	0.0018	0.0018	0.5
Echinococcus multilocularis	peregrin	0.0038	0.0146	0.0469
Toxoplasma gondii	apocytochrome b, putative	0.0437	0.2742	1
Schistosoma mansoni	hypothetical protein	0.0025	0.006	0.0135
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0074	0.0381	0.1222
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.002	0.0029	0.0035
Trypanosoma brucei	ISWI complex protein	0.0018	0.0018	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.3096 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 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)	44.6684 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)	44.6684 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
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	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: CHEMBL1702060

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 1495365