TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 391.897 | Formula: C22H22ClN5
H donors: 0 H acceptors: 3 LogP: 5.29 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Clc1nc(N(Cc2ccc(cc2)c2ccccc2)C)c2c(n1)n(cn2)C(C)C
InChi: 1S/C22H22ClN5/c1-15(2)28-14-24-19-20(25-22(23)26-21(19)28)27(3)13-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,14-15H,13H2,1-3H3
InChiKey: VAOIPTZMKZEBOO-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	cyclin E2	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0021	0.0039	0.0334
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0093	0.0428
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0224	0.1908
Giardia lamblia	Cyclin A	0.0021	0.0039	0.5
Toxoplasma gondii	hypothetical protein	0.0016	0.0009	0.0002
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0093	0.0428
Toxoplasma gondii	eukaryotic initiation factor-2B, gamma subunit, putative	0.0313	0.1762	1
Echinococcus granulosus	cyclins	0.0021	0.0039	0.0156
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0073	0.0621
Schistosoma mansoni	lamin	0.0028	0.0076	0.034
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0224	0.1908
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0008	0.007
Echinococcus multilocularis	musashi	0.0028	0.0076	0.034
Trypanosoma brucei	mitotic cyclin 6	0.0021	0.0039	1
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0076	0.034
Echinococcus granulosus	intermediate filament protein	0.0028	0.0076	0.034
Loa Loa (eye worm)	cyclin domain-containing protein	0.0021	0.0039	0.0334
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0008	0.007
Schistosoma mansoni	cyclins	0.0021	0.0039	0.0156
Echinococcus granulosus	cyclin B	0.0021	0.0039	0.0156
Entamoeba histolytica	cyclin, putative	0.0021	0.0039	0.5
Trypanosoma cruzi	cyclin, putative	0.0021	0.0039	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0011	0.0094
Onchocerca volvulus		0.0028	0.0076	0.028
Brugia malayi	Pre-SET motif family protein	0.0031	0.0093	0.0795
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0039	0.0334
Brugia malayi	Pre-SET motif family protein	0.0213	0.1174	1
Echinococcus multilocularis	cyclins	0.0021	0.0039	0.0156
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0087	0.0395
Echinococcus multilocularis	cyclins	0.0021	0.0039	0.0156
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0093	0.0486
Echinococcus multilocularis	cyclin B	0.0021	0.0039	0.0156
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0313	0.1762	0.1755
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0011	0.0014
Echinococcus granulosus	cyclins	0.0021	0.0039	0.0156
Trichomonas vaginalis	set domain proteins, putative	0.0243	0.1349	1
Schistosoma mansoni	cyclin B3	0.0021	0.0039	0.0156
Plasmodium vivax	SET domain protein, putative	0.0031	0.0093	1
Schistosoma mansoni	hypothetical protein	0.0017	0.0011	0.0014
Echinococcus granulosus	cyclins	0.0021	0.0039	0.0156
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0125	0.1068
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0093	0.0795
Schistosoma mansoni	lamin	0.0028	0.0076	0.034
Echinococcus multilocularis	cyclins	0.0021	0.0039	0.0156
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0093	0.0428
Echinococcus multilocularis	cyclin b3	0.0021	0.0039	0.0156
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0076	0.0646
Onchocerca volvulus		0.0243	0.1349	1
Echinococcus granulosus	lamin dm0	0.0028	0.0076	0.034
Echinococcus granulosus	GPCR family 2	0.0017	0.0011	0.0014
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0021	0.0039	0.0334
Echinococcus granulosus	cyclin b3	0.0021	0.0039	0.0156
Entamoeba histolytica	cyclin, putative	0.0021	0.0039	0.5
Schistosoma mansoni	hypothetical protein	0.0017	0.0011	0.0014
Schistosoma mansoni	hypothetical protein	0.0017	0.0011	0.0014
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0021	0.0039	0.0156
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0021	0.0039	1
Trypanosoma cruzi	cyclin, putative	0.0021	0.0039	1
Trypanosoma cruzi	cyclin 6, putative	0.0021	0.0039	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0076	0.0646
Schistosoma mansoni	hypothetical protein	0.0017	0.0011	0.0014
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0011	0.0094
Echinococcus multilocularis	cyclins	0.0021	0.0039	0.0156
Brugia malayi	intermediate filament protein	0.0028	0.0076	0.0646
Echinococcus granulosus	cyclin B3 1	0.0021	0.0039	0.0156
Echinococcus granulosus	cyclins	0.0021	0.0039	0.0156
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0076	0.0646
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0224	0.1908
Echinococcus granulosus	lamin	0.0028	0.0076	0.034
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0011	0.0094
Leishmania major	cyclin	0.0021	0.0039	1
Giardia lamblia	Hypothetical protein	0.0021	0.0039	0.5
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0021	0.0039	1
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0008	0.007
Echinococcus multilocularis	lamin	0.0028	0.0076	0.034
Echinococcus multilocularis	cyclin B3 1	0.0021	0.0039	0.0156
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0224	0.1908
Echinococcus multilocularis	cyclins	0.0021	0.0039	0.0156
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0093	0.0428
Plasmodium falciparum	cyclin	0.0021	0.0039	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0011	0.0094
Onchocerca volvulus		0.0028	0.0076	0.028
Echinococcus granulosus	geminin	0.0353	0.1999	1
Echinococcus multilocularis	cyclins	0.0021	0.0039	0.0156
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0011	0.0014
Onchocerca volvulus		0.0031	0.0093	0.0414
Entamoeba histolytica	cyclin family protein	0.0021	0.0039	0.5
Echinococcus granulosus	cyclins	0.0021	0.0039	0.0156
Entamoeba histolytica	cyclin family protein	0.0021	0.0039	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0039	0.0334
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	0.1705	1	0.5
Schistosoma mansoni	cyclin B	0.0021	0.0039	0.0156
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0021	0.0039	0.0156
Mycobacterium ulcerans	bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase	0.1705	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0093	0.0428
Echinococcus multilocularis	geminin	0.0353	0.1999	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0213	0.1174	1
Schistosoma mansoni	hypothetical protein	0.0036	0.0125	0.0589
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0093	0.0428
Echinococcus multilocularis	cyclins	0.0021	0.0039	0.0156
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0021	0.0039	0.0334
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0093	0.0428
Echinococcus multilocularis	lamin dm0	0.0028	0.0076	0.034
Giardia lamblia	G2/mitotic-specific cyclin B	0.0021	0.0039	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0076	0.0646
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0011	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0125	0.1068
Treponema pallidum	licC protein (licC)	0.0313	0.1762	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0011	0.0014
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0011	0.0014
Mycobacterium tuberculosis	Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU	0.1705	1	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0313	0.1762	0.1755
Schistosoma mansoni	hypothetical protein	0.0353	0.1999	1
Schistosoma mansoni	hypothetical protein	0.0353	0.1999	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 5 uM	Inhibitory concentration against cyclin dependent kinase-2 (CDK2)/Cyclin E	ChEMBL.	No reference
IC50 (binding)	> 5 uM	Inhibitory concentration against cyclin dependent kinase-2 (CDK2)/Cyclin E	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

No external resources registered for this compound

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 150006