TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 335.486 | Formula: C22H29N3
H donors: 1 H acceptors: 0 LogP: 4.86 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CC(CCCN1[C@H](CN=C1Nc1ccccc1)Cc1ccccc1)C
InChi: 1S/C22H29N3/c1-18(2)10-9-15-25-21(16-19-11-5-3-6-12-19)17-23-22(25)24-20-13-7-4-8-14-20/h3-8,11-14,18,21H,9-10,15-17H2,1-2H3,(H,23,24)/t21-/m0/s1
InChiKey: XRIVGJUQMNIQSK-NRFANRHFSA-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)	hypothetical protein	0.0023	0.0147	0.0153
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0147	0.0153
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0023	0.0147	0.0147
Onchocerca volvulus		0.0023	0.0147	0.5
Schistosoma mansoni	coup transcription factor	0.0023	0.0147	0.0219
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.4513	0.4698
Loa Loa (eye worm)	hypothetical protein	0.003	0.041	0.0427
Schistosoma mansoni	RAR-like nuclear receptor	0.0023	0.0147	0.0219
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0023	0.0147	0.0219
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0023	0.0147	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0147	0.0153
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0023	0.0147	0.0219
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0023	0.0147	0.0219
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0023	0.0147	0.0219
Echinococcus multilocularis	geminin	0.0205	0.6695	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.4513	0.4698
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0023	0.0147	0.0219
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0019	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0023	0.0147	0.0147
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0023	0.0147	0.0153
Echinococcus granulosus	ecdysone induced protein 78C	0.0023	0.0147	0.0219
Echinococcus multilocularis	FTZ F1 alpha	0.0023	0.0147	0.0219
Loa Loa (eye worm)	steroid hormone receptor	0.0023	0.0147	0.0153
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0023	0.0147	0.0147
Echinococcus granulosus	FTZ F1 alpha	0.0023	0.0147	0.0219
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.041	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0147	0.0153
Brugia malayi	Steroid receptor seven-up type 2	0.0023	0.0147	0.0147
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0023	0.0147	0.0147
Schistosoma mansoni	hypothetical protein	0.0205	0.6695	1
Loa Loa (eye worm)	hypothetical protein	0.0284	0.9559	0.9951
Brugia malayi	hypothetical protein	0.003	0.041	0.041
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0023	0.0147	0.0147
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0023	0.0147	0.0147
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0023	0.0147	0.0147
Brugia malayi	ecdysteroid receptor	0.0023	0.0147	0.0147
Brugia malayi	nuclear receptor NHR-88	0.0023	0.0147	0.0147
Brugia malayi	photoreceptor-specific nuclear receptor	0.0023	0.0147	0.0147
Brugia malayi	MH2 domain containing protein	0.0144	0.4513	0.4513
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0147	0.0153
Schistosoma mansoni	thyroid hormone receptor	0.0167	0.5349	0.799
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0147	0.0153
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0023	0.0147	0.0153
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0023	0.0147	0.0147
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0023	0.0147	0.0147
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0023	0.0147	0.0219
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0023	0.0147	0.0153
Brugia malayi	nuclear hormone receptor	0.0023	0.0147	0.0147
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0167	0.5349	0.799
Brugia malayi	hypothetical protein	0.002	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0147	0.0153
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0144	0.4514	0.6743
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.041	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0023	0.0147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0147	0.0153
Schistosoma mansoni	hypothetical protein	0.0144	0.4514	0.6743
Echinococcus multilocularis	ecdysone induced protein 78C	0.0023	0.0147	0.0219
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0023	0.0147	0.0219
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0023	0.0147	0.0219
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0023	0.0147	0.0153
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.041	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0023	0.0147	0.0153
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0023	0.0147	0.0147
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.041	1
Leishmania major	hypothetical protein, conserved	0.003	0.041	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0023	0.0147	0.0219
Schistosoma mansoni	hypothetical protein	0.0205	0.6695	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0023	0.0147	0.0219
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0023	0.0147	0.0219
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.041	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0023	0.0147	0.0219
Onchocerca volvulus	Bile acid receptor homolog	0.0023	0.0147	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.041	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0023	0.0147	0.0219
Brugia malayi	Nuclear hormone receptor-like 1	0.0285	0.9606	0.9606
Brugia malayi	steroid hormone receptor	0.0023	0.0147	0.0147
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0023	0.0147	0.0147
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0023	0.0147	0.0219
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0023	0.0147	0.0219
Brugia malayi	Nuclear hormone receptor-like 1	0.0285	0.9606	0.9606
Schistosoma mansoni	retinoic acid receptor RXR	0.0023	0.0147	0.0219
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0285	0.9606	1
Echinococcus granulosus	geminin	0.0205	0.6695	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.041	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0023	0.0147	0.0219
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0023	0.0147	0.0219
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0023	0.0147	0.0219
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0023	0.0147	0.0153
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0023	0.0147	0.0219
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0023	0.0147	0.0147
Schistosoma mansoni	nuclear hormone receptor	0.0023	0.0147	0.0219
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0144	0.4514	0.6743
Schistosoma mansoni	thyroid hormone receptor	0.0167	0.5349	0.799
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0023	0.0147	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0023	0.0147	0.0219
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0023	0.0147	0.0153

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.8526 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)	6.5131 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)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	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 ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 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: CHEMBL1699550

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 1500112