TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 298.379 | Formula: C18H22N2O2
H donors: 1 H acceptors: 1 LogP: 1.3 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: OCC1=CC[C@@H]2N([C@@H]1Cc1c2n(c2c1cc(OC)cc2)C)C
InChi: 1S/C18H22N2O2/c1-19-16-6-4-11(10-21)17(19)9-14-13-8-12(22-3)5-7-15(13)20(2)18(14)16/h4-5,7-8,16-17,21H,6,9-10H2,1-3H3/t16-,17+/m0/s1
InChiKey: VJTHBSAFWXWPKT-DLBZAZTESA-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	geminin, DNA replication inhibitor	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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0567	0.0713
Brugia malayi	MH1 domain containing protein	0.0009	0.005	0.0316
Brugia malayi	CXXC zinc finger family protein	0.003	0.0305	0.2108
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.005	0.0025
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.003	0.5
Schistosoma mansoni	hypothetical protein	0.0017	0.0144	0.0288
Schistosoma mansoni	smad	0.0009	0.005	0.0099
Schistosoma mansoni	smad1 5 8 and	0.0009	0.005	0.0099
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0567	0.3948
Brugia malayi	Smad1	0.0009	0.005	0.0316
Echinococcus granulosus	tar DNA binding protein	0.0067	0.0734	0.1399
Loa Loa (eye worm)	MH2 domain-containing protein	0.0126	0.1429	0.1805
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.003	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.003	0.5
Brugia malayi	MH2 domain containing protein	0.0009	0.005	0.0316
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.003	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.003	0.5
Echinococcus granulosus	geminin	0.0205	0.2356	0.4654
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.003	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0059	0.0022
Schistosoma mansoni	hypothetical protein	0.0036	0.0371	0.074
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.005	0.0099
Echinococcus multilocularis	dnaJ subfamily B	0.0431	0.5019	0.5
Echinococcus multilocularis	smad	0.0009	0.005	0.0012
Loa Loa (eye worm)	transcription factor SMAD2	0.0126	0.1429	0.1805
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.005	0.0012
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0059	0.0069
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.003	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0305	0.0381
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0144	0.0107
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.005	0.0012
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.005	0.0057
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.0734	0.0699
Echinococcus multilocularis	geminin	0.0205	0.2356	0.2327
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0144	0.0107
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0734	0.1463
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0144	0.0981
Schistosoma mansoni	hypothetical protein	0.0017	0.0144	0.0288
Toxoplasma gondii	hypothetical protein	0.0675	0.7892	1
Echinococcus granulosus	cpg binding protein	0.0032	0.0325	0.0578
Brugia malayi	MH1 domain containing protein	0.0009	0.005	0.0316
Schistosoma mansoni	hypothetical protein	0.0017	0.0144	0.0288
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0037	0.0074
Echinococcus multilocularis	cpg binding protein	0.0032	0.0325	0.0289
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0734	0.1463
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0734	0.1463
Schistosoma mansoni	smad1 5 8 and	0.0009	0.005	0.0099
Onchocerca volvulus		0.003	0.0305	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.0734	0.0925
Brugia malayi	RNA binding protein	0.0067	0.0734	0.5122
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.003	0.5
Echinococcus granulosus	Smad4	0.0009	0.005	0.0025
Schistosoma mansoni	cpg binding protein	0.0032	0.0325	0.0648
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0144	0.0177
Schistosoma mansoni	Smad4	0.0009	0.005	0.0099
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.0734	0.5122
Schistosoma mansoni	hypothetical protein	0.0205	0.2356	0.4693
Brugia malayi	MH2 domain containing protein	0.0009	0.005	0.0316
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.0734	0.0925
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.003	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.003	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0144	0.0177
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0734	0.1463
Echinococcus granulosus	dnaJ subfamily B	0.0431	0.5019	1
Brugia malayi	TAR-binding protein	0.0067	0.0734	0.5122
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.003	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.003	0.5
Schistosoma mansoni	hypothetical protein	0.0017	0.0144	0.0288
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0058	0.0372
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0567	0.3948
Echinococcus granulosus	GPCR family 2	0.0017	0.0144	0.0215
Echinococcus granulosus	smad	0.0009	0.005	0.0025
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0144	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0675	0.7892	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0144	0.0215
Schistosoma mansoni	hypothetical protein	0.0431	0.5019	1
Loa Loa (eye worm)	hypothetical protein	0.0675	0.7892	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.005	0.0057
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.005	0.0025
Schistosoma mansoni	hypothetical protein	0.0205	0.2356	0.4693
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.003	0.5
Brugia malayi	MH2 domain containing protein	0.0126	0.1429	1
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0144	0.0107
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0734	0.1463
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0064	0.0704	0.1403
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0144	0.0981
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0371	0.2575
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.003	0.5
Loa Loa (eye worm)	hypothetical protein	0.0675	0.7892	1
Trichomonas vaginalis	helicase, putative	0.0007	0.003	0.5
Echinococcus multilocularis	Smad4	0.0009	0.005	0.0012
Schistosoma mansoni	cpg binding protein	0.0032	0.0325	0.0648
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.003	0.5
Loa Loa (eye worm)	Smad1	0.0009	0.005	0.0057
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0059	0.0044
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.003	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0567	0.0713
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0371	0.0465
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.003	0.5
Loa Loa (eye worm)	RNA binding protein	0.0067	0.0734	0.0925
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0675	0.7892	1
Schistosoma mansoni	cpg binding protein	0.003	0.0305	0.0608
Schistosoma mansoni	smad1 5 8 and	0.0009	0.005	0.0099

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0046 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1473503

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 1469739