TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.459 | Formula: C23H22N6O3
H donors: 2 H acceptors: 4 LogP: 1.72 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)c1ncc(cn1)N/C=C/1\C(=O)NC(=O)c2c1cc(cc2)c1cocc1
InChi: 1S/C23H22N6O3/c1-28-5-7-29(8-6-28)23-25-11-17(12-26-23)24-13-20-19-10-15(16-4-9-32-14-16)2-3-18(19)21(30)27-22(20)31/h2-4,9-14,24H,5-8H2,1H3,(H,27,30,31)/b20-13-
InChiKey: XUQQUBWFYNEDMS-MOSHPQCFSA-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	cyclin-dependent kinase 4	Starlite/ChEMBL	References
Homo sapiens	cyclin D1		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
Trypanosoma brucei	mitogen-activated protein kinase 5	cyclin-dependent kinase 4	303 aa	312 aa	29.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	cyclins, putative	0.0021	0.3611	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0031	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0031	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0031	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0031	1	1
Echinococcus multilocularis	cyclin B	0.0021	0.3611	0.3611
Schistosoma mansoni	RAR-like nuclear receptor	0.0031	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0031	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0031	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	1	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0021	0.3611	0.3611
Echinococcus multilocularis	cyclins	0.0021	0.3611	0.3611
Trichomonas vaginalis	cyclin B, putative	0.0021	0.3611	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0031	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	1	1
Echinococcus granulosus	cyclins	0.0021	0.3611	0.3611
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0031	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0031	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0031	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0031	1	1
Echinococcus multilocularis	cyclin b3	0.0021	0.3611	0.3611
Echinococcus granulosus	cyclins	0.0021	0.3611	0.3611
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0031	1	1
Leishmania major	cyclin	0.0021	0.3611	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0031	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0031	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0031	1	1
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0021	0.3611	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	1	1
Trichomonas vaginalis	cyclins, putative	0.0021	0.3611	0.5
Trypanosoma cruzi	cyclin, putative	0.0021	0.3611	0.5
Echinococcus multilocularis	cyclins	0.0021	0.3611	0.3611
Trypanosoma cruzi	cyclin 6, putative	0.0021	0.3611	0.5
Entamoeba histolytica	cyclin, putative	0.0021	0.3611	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0031	1	1
Onchocerca volvulus		0.0031	1	1
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0021	0.3611	0.5
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0021	0.3611	0.3611
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0021	0.3611	0.3611
Plasmodium falciparum	cyclin	0.0021	0.3611	0.5
Giardia lamblia	Hypothetical protein	0.0021	0.3611	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0031	1	1
Echinococcus granulosus	cyclin b3	0.0021	0.3611	0.3611
Brugia malayi	nuclear hormone receptor	0.0031	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0031	1	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0031	1	1
Brugia malayi	steroid hormone receptor	0.0031	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0031	1	1
Schistosoma mansoni	cyclins	0.0021	0.3611	0.3611
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0031	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.3611	0.3611
Echinococcus multilocularis	cyclin B3 1	0.0021	0.3611	0.3611
Trypanosoma brucei	mitotic cyclin 6	0.0021	0.3611	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0031	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0031	1	1
Giardia lamblia	G2/mitotic-specific cyclin B	0.0021	0.3611	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	1	1
Echinococcus granulosus	cyclin B3 1	0.0021	0.3611	0.3611
Trichomonas vaginalis	cyclin B, putative	0.0021	0.3611	0.5
Entamoeba histolytica	cyclin family protein	0.0021	0.3611	0.5
Trichomonas vaginalis	cyclins, putative	0.0021	0.3611	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0031	1	1
Echinococcus multilocularis	cyclins	0.0021	0.3611	0.3611
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0031	1	1
Echinococcus multilocularis	cyclins	0.0021	0.3611	0.3611
Trichomonas vaginalis	cyclin B3, putative	0.0021	0.3611	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0031	1	1
Echinococcus multilocularis	cyclins	0.0021	0.3611	0.3611
Entamoeba histolytica	cyclin, putative	0.0021	0.3611	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0031	1	1
Giardia lamblia	Cyclin A	0.0021	0.3611	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0031	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0031	1	1
Toxoplasma gondii	hypothetical protein	0.0016	0.0037	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0031	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0031	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0031	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	1	1
Echinococcus granulosus	cyclins	0.0021	0.3611	0.3611
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0021	0.3611	0.3611
Schistosoma mansoni	retinoic acid receptor RXR	0.0031	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0031	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.0031	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0031	1	1
Trichomonas vaginalis	cyclin B, putative	0.0021	0.3611	0.5
Loa Loa (eye worm)	cyclin domain-containing protein	0.0021	0.3611	0.3611
Schistosoma mansoni	thyroid hormone receptor	0.0031	1	1
Schistosoma mansoni	coup transcription factor	0.0031	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0031	1	1
Echinococcus multilocularis	cyclins	0.0021	0.3611	0.3611
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0021	0.3611	0.3611
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Trichomonas vaginalis	cyclins, putative	0.0021	0.3611	0.5
Echinococcus granulosus	cyclins	0.0021	0.3611	0.3611
Schistosoma mansoni	cyclin B	0.0021	0.3611	0.3611
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	1	1
Brugia malayi	nuclear receptor NHR-88	0.0031	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0031	1	1
Echinococcus granulosus	cyclins	0.0021	0.3611	0.3611
Trichomonas vaginalis	conserved hypothetical protein	0.0021	0.3611	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0031	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0031	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0031	1	1
Entamoeba histolytica	cyclin family protein	0.0021	0.3611	0.5
Trichomonas vaginalis	cyclin B, putative	0.0021	0.3611	0.5
Trichomonas vaginalis	cyclin A, putative	0.0021	0.3611	0.5
Trichomonas vaginalis	cyclins, putative	0.0021	0.3611	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	1	1
Echinococcus granulosus	cyclin B	0.0021	0.3611	0.3611
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0031	1	1
Trichomonas vaginalis	cyclin D, putative	0.0021	0.3611	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0031	1	1
Trypanosoma cruzi	cyclin, putative	0.0021	0.3611	0.5
Schistosoma mansoni	cyclin B3	0.0021	0.3611	0.3611
Loa Loa (eye worm)	hypothetical protein	0.0021	0.3611	0.3611
Echinococcus multilocularis	cyclins	0.0021	0.3611	0.3611
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0031	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0031	1	1
Trichomonas vaginalis	cyclin B, putative	0.0021	0.3611	0.5
Trichomonas vaginalis	cyclin D, putative	0.0021	0.3611	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.25 uM	Inhibition of CDK4/cyclin D1 expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation	ChEMBL.	18494457
IC50 (functional)	= 1.1 uM	Antiproliferative activity against human HCT116 cells by SRB method	ChEMBL.	18494457
IC50 (functional)	= 3.2 uM	Antiproliferative activity against human MCF7 cells by SRB method	ChEMBL.	18494457
IC50 (binding)	= 31 uM	Inhibition of CDK1/Cyclin B1 expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation	ChEMBL.	18494457
IC50 (binding)	> 50 uM	Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation	ChEMBL.	18494457

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	18494457

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: CHEMBL483081

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 982399