Detailed information for compound 150006

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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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

Obtained from network model

Ranking Plot


Putative Targets List


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

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.

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