TDR Targets

Basic information

Technical information

TDR Targets ID: 1457899
Name: CBDivE_012396
MW: 297.348 | Formula: C18H19NO3
H donors: 0 H acceptors: 2 LogP: 3.59 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)CN(c1ccccc1C)C(=O)c1ccccc1
InChi: 1S/C18H19NO3/c1-3-22-17(20)13-19(16-12-8-7-9-14(16)2)18(21)15-10-5-4-6-11-15/h4-12H,3,13H2,1-2H3
InChiKey: VJQLIZMJXZMUQR-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

MLS000104938
SMR000054868
ZINC02485276

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	chromobox homolog 1	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	multiple endocrine neoplasia I		No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	heterochromatin protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Trichomonas vaginalis	chromobox protein, putative	Get druggable targets OG5_129545	All targets in OG5_129545
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Onchocerca volvulus		Get druggable targets OG5_129545	All targets in OG5_129545
Theileria parva	hypothetical protein	Get druggable targets OG5_129545	All targets in OG5_129545
Schistosoma mansoni	chromobox protein	Get druggable targets OG5_129545	All targets in OG5_129545
Echinococcus granulosus	chromobox protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma japonicum	Chromobox protein homolog 5, putative	Get druggable targets OG5_129545	All targets in OG5_129545
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma japonicum	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913
Echinococcus multilocularis	chromobox protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Schistosoma mansoni	chromobox protein	Get druggable targets OG5_129545	All targets in OG5_129545
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129545	All targets in OG5_129545
Trichomonas vaginalis	chromobox protein, putative	Get druggable targets OG5_129545	All targets in OG5_129545
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus multilocularis	chromobox protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Echinococcus granulosus	chromobox protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Brugia malayi	Heterochromatin protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Onchocerca volvulus	Heterochromatin protein 1 homolog	Get druggable targets OG5_129545	All targets in OG5_129545
Trichomonas vaginalis	chromobox protein, putative	Get druggable targets OG5_129545	All targets in OG5_129545
Trichomonas vaginalis	chromobox protein, putative	Get druggable targets OG5_129545	All targets in OG5_129545

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
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
Schistosoma mansoni	chromobox protein	0.0084	0.066	0.066
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0091	0.0091
Echinococcus granulosus	cpg binding protein	0.0037	0.0245	0.0245
Brugia malayi	geranylgeranyl pyrophosphate synthetase	0.0291	0.2467	0.2454
Schistosoma mansoni	chromobox protein-related (chromobox 1) (heterochromatin 1)	0.0014	0.0045	0.0045
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0014	0.0045	0.0045
Schistosoma mansoni	hypothetical protein	0.0205	0.1713	0.1713
Plasmodium falciparum	octaprenyl pyrophosphate synthase	0.0291	0.2467	0.2433
Schistosoma mansoni	chromobox protein-related (chromobox 1) (heterochromatin 1)	0.0014	0.0045	0.0045
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.0568	0.0568
Trichomonas vaginalis	geranylgeranyl pyrophosphate synthase, putative	0.1153	1	1
Echinococcus granulosus	chromobox protein 1	0.0084	0.066	0.066
Brugia malayi	Type III restriction enzyme, res subunit family protein	0.0014	0.0045	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0091	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0045	0.0027
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0022	0.0114	0.0069
Echinococcus multilocularis	prenyl (decaprenyl) diphosphate synthase	0.0291	0.2467	0.2467
Trichomonas vaginalis	chromobox protein, putative	0.0084	0.066	0.0618
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0022	0.0114	0.0069
Schistosoma mansoni	cpg binding protein	0.0037	0.0245	0.0245
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0022	0.0114	0.0069
Loa Loa (eye worm)	geranylgeranyl pyrophosphate synthetase	0.0291	0.2467	0.2453
Mycobacterium leprae	PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE)	0.0291	0.2467	0.5
Loa Loa (eye worm)	heterochromatin protein 1	0.0084	0.066	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0045	0.0027
Trichomonas vaginalis	chromobox protein, putative	0.0051	0.0368	0.0325
Echinococcus granulosus	farnesyl pyrophosphate synthase	0.1153	1	1
Echinococcus multilocularis	Chromobox protein 3	0.0014	0.0045	0.0045
Schistosoma mansoni	hypothetical protein	0.0041	0.0284	0.0284
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.0216	0.0172
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0047	0.0337	0.9031
Echinococcus multilocularis	cpg binding protein	0.0037	0.0245	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0045	0.0027
Brugia malayi	Polyprenyl synthetase family protein	0.0291	0.2467	0.2454
Loa Loa (eye worm)	hypothetical protein	0.006	0.0451	0.0433
Echinococcus granulosus	prenyl decaprenyl diphosphate synthase	0.0291	0.2467	0.2467
Trichomonas vaginalis	geranylgeranyl pyrophosphate synthase, putative	0.1153	1	1
Trypanosoma brucei	farnesyl pyrophosphate synthase	0.1153	1	1
Echinococcus granulosus	geranylgeranyl pyrophosphate synthase	0.0291	0.2467	0.2467
Echinococcus multilocularis	geranylgeranyl pyrophosphate synthase	0.0291	0.2467	0.2467
Echinococcus multilocularis	geminin	0.0205	0.1713	0.1713
Schistosoma mansoni	cpg binding protein	0.0035	0.0228	0.0228
Schistosoma mansoni	chromobox protein	0.0014	0.0045	0.0045
Echinococcus multilocularis	chromobox protein 1	0.0084	0.066	0.066
Schistosoma mansoni	hypothetical protein	0.0019	0.0091	0.0091
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0018	0.0082	0.0037
Wolbachia endosymbiont of Brugia malayi	geranylgeranyl pyrophosphate synthase	0.0291	0.2467	0.5
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.0499	0.0456
Leishmania major	farnesyl pyrophosphate synthase	0.1153	1	1
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0016	0.0062	0.0062
Loa Loa (eye worm)	polyprenyl synthetase	0.1153	1	1
Echinococcus granulosus	GPCR family 2	0.0019	0.0091	0.0091
Trichomonas vaginalis	conserved hypothetical protein	0.0018	0.0082	0.0037
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0091	0.0091
Brugia malayi	SET domain containing protein	0.0015	0.0052	0.0034
Echinococcus multilocularis	farnesyl pyrophosphate synthase	0.1153	1	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0091	0.0074
Mycobacterium ulcerans	geranylgeranyl pyrophosphate synthase	0.1153	1	1
Schistosoma mansoni	chromobox protein	0.0084	0.066	0.066
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0451	0.0433
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0284	0.0266
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0451	0.0434
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0022	0.0114	0.0069
Brugia malayi	Heterochromatin protein 1	0.0084	0.066	0.0644
Brugia malayi	Valyl-tRNA synthetase	0.0014	0.0045	0.0028
Entamoeba histolytica	geranylgeranyl pyrophosphate synthetase, putative	0.0291	0.2467	1
Echinococcus multilocularis	chromodomain helicase DNA binding protein 4	0.0016	0.0062	0.0062
Echinococcus multilocularis	chromodomain helicase DNA binding protein 1	0.0014	0.0045	0.0045
Echinococcus multilocularis	chromobox protein 2	0.0014	0.0045	0.0045
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0051	0.0368	1
Trichomonas vaginalis	geranylgeranyl diphosphate synthase, putative	0.1153	1	1
Brugia malayi	hypothetical protein	0.0014	0.0045	0.0028
Schistosoma mansoni	hypothetical protein	0.0019	0.0091	0.0091
Loa Loa (eye worm)	helicase	0.0014	0.0045	0.0027
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0018	0.0018
Mycobacterium ulcerans	geranylgeranyl pyrophosphate synthase	0.1153	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0284	0.0267
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0022	0.0114	0.0069
Schistosoma mansoni	hypothetical protein	0.0494	0.4241	0.4241
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0451	0.0434
Brugia malayi	Protein cec-1.	0.0014	0.0045	0.0028
Onchocerca volvulus		0.0015	0.0052	0.0205
Trypanosoma cruzi	farnesyl pyrophosphate synthase, putative	0.1153	1	1
Loa Loa (eye worm)	polyprenyl synthetase	0.0291	0.2467	0.2453
Schistosoma mansoni	hypothetical protein	0.0019	0.0091	0.0091
Onchocerca volvulus		0.0035	0.0228	0.5656
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0091	0.0074
Trypanosoma cruzi	farnesyl pyrophosphate synthase	0.1153	1	1
Plasmodium vivax	octaprenyl pyrophosphate synthase, putative	0.0291	0.2467	0.2433
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0015	0.0052	0.0052
Echinococcus granulosus	dnaJ subfamily B	0.0494	0.4241	0.4241
Treponema pallidum	octaprenyl-diphosphate synthase	0.0291	0.2467	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.0091	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0337	0.0319
Brugia malayi	M-phase phosphoprotein, mpp8	0.0014	0.0045	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0045	0.0027
Wolbachia endosymbiont of Brugia malayi	geranylgeranyl pyrophosphate synthase	0.0291	0.2467	0.5
Schistosoma mansoni	glutathione synthetase	0.0291	0.2467	0.2467
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0091	0.0073
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0091	0.0091
Plasmodium vivax	geranylgeranyl pyrophosphate synthase	0.1153	1	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0091	0.0091
Entamoeba histolytica	bifunctional short chain isoprenyl diphosphate synthase, putative	0.0291	0.2467	1
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0228	0.0211
Chlamydia trachomatis	geranylgeranyl pyrophosphate synthase	0.0291	0.2467	0.5
Entamoeba histolytica	geranylgeranyl pyrophosphate synthase, putative	0.0291	0.2467	1
Echinococcus granulosus	decaprenyl diphosphate synthase subunit 1	0.0291	0.2467	0.2467
Toxoplasma gondii	polyprenyl synthetase superfamily protein	0.0291	0.2467	0.2433
Echinococcus multilocularis	dnaJ subfamily B	0.0494	0.4241	0.4241
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0045	0.0027
Loa Loa (eye worm)	CHromoDomain protein family member	0.0016	0.0062	0.0044
Echinococcus granulosus	Chromobox protein 3	0.0014	0.0045	0.0045
Schistosoma mansoni	geranylgeranyl pyrophosphate synthase	0.0291	0.2467	0.2467
Brugia malayi	CHD4 protein	0.0016	0.0062	0.0045
Echinococcus granulosus	chromobox protein 2	0.0014	0.0045	0.0045
Toxoplasma gondii	polyprenyl synthetase superfamily protein	0.1153	1	1
Schistosoma mansoni	cpg binding protein	0.0037	0.0245	0.0245
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0022	0.0114	0.0069
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.0337	0.0293
Mycobacterium tuberculosis	Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase)	0.1153	1	1
Schistosoma mansoni	farnesyl pyrophosphate synthase	0.1153	1	1
Echinococcus granulosus	chromodomain helicase DNA binding protein 1	0.0014	0.0045	0.0045
Echinococcus granulosus	chromodomain helicase DNA binding protein 4	0.0016	0.0062	0.0062
Schistosoma mansoni	chromobox protein	0.0014	0.0045	0.0045
Echinococcus granulosus	chromobox protein 1	0.0084	0.066	0.066
Echinococcus multilocularis	chromobox protein 1	0.0084	0.066	0.066
Echinococcus granulosus	geminin	0.0205	0.1713	0.1713
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0091	0.0091
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0022	0.0114	0.0069
Giardia lamblia	Farnesyl diphosphate synthase	0.1153	1	0.5
Echinococcus multilocularis	decaprenyl diphosphate synthase subunit 1	0.0291	0.2467	0.2467
Onchocerca volvulus		0.0037	0.0248	0.6276
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.0216	0.0172
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0248	0.023
Brugia malayi	Associated with TFs and helicases family protein	0.0014	0.0045	0.0028
Schistosoma mansoni	hypothetical protein	0.0205	0.1713	0.1713
Plasmodium falciparum	geranylgeranyl pyrophosphate synthase, putative	0.1153	1	1
Schistosoma mansoni	hypothetical protein	0.0014	0.0045	0.0045
Echinococcus granulosus	Chromo domain	0.0014	0.0045	0.0045
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.0337	0.0293
Brugia malayi	chromobox protein homolog 3	0.0047	0.0337	0.032
Schistosoma mansoni	trans-prenyltransferase	0.0291	0.2467	0.2467
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0045	0.0027
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0017	0.0077	0.0032
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0022	0.0114	0.0069
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0018	0.0018
Trichomonas vaginalis	chromobox protein, putative	0.0084	0.066	0.0618
Trichomonas vaginalis	chromobox protein, putative	0.0051	0.0368	0.0325
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0228	0.021
Echinococcus multilocularis	Chromo domain	0.0014	0.0045	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0045	0.0027

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	4.1095 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)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	25.929 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262]	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

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: CHEMBL1423820

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 1457899