Detailed information for compound 2112606

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.212 | Formula: C26H26N6O2
  • H donors: 3 H acceptors: 3 LogP: 3.99 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 0
  • SMILES: COc1cc(O)ccc1c1ccc2c(c1)[nH]nc2c1[nH]c2c(n1)ccc(c2)N1CCN(CC1)C
  • InChi: InChI=1S/C26H26N6O2/c1-31-9-11-32(12-10-31)17-4-8-21-23(14-17)28-26(27-21)25-20-6-3-16(13-22(20)29-30-25)19-7-5-18(33)15-24(19)34-2/h3-8,13-15,33H,9-12H2,1-2H3,(H,27,28)(H,29,30)
  • InChiKey: XVARKOKUVCKXQW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 No references
Homo sapiens cyclin-dependent kinase 3 No references
Homo sapiens cyclin A2 No references
Homo sapiens cyclin D1 No references
Homo sapiens cyclin D3 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Plasmodium falciparum protein kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania donovani cdc2-related kinase 3, putative Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus granulosus cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania donovani cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Babesia bovis cell division control protein 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania braziliensis cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans likely G2 B-type cyclin similar to S. cerevisiae CLB1 (YPR119W) which is involved in mitotic induction Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Plasmodium knowlesi Cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Onchocerca volvulus Get druggable targets OG5_126649 All targets in OG5_126649
Neospora caninum CMGC kinase, CDK family TgPK2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania donovani CYC2-like cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma brucei cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131242 All targets in OG5_131242
Cryptosporidium hominis cdc2-like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium berghei cdc2-related kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma congolense cdc2-related kinase 1, putative Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus multilocularis cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Cryptosporidium hominis mitotic cyclin-CYC2 Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma brucei mitotic cyclin 6 Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma brucei gambiense cell division related protein kinase 2, putative,CDC2-related protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium vivax protein kinase Crk2 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma brucei gambiense cell division protein kinase 2 homolog 1,cdc2- like protein kinase, putative Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma japonicum ko:K02090 cyclin-dependent kinase 5, putative Get druggable targets OG5_126712 All targets in OG5_126712
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania braziliensis cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_131242 All targets in OG5_131242
Trypanosoma cruzi CYC2-like cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma mansoni cyclin d Get druggable targets OG5_131242 All targets in OG5_131242
Leishmania infantum cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium yoelii cdc2-related kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania braziliensis CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131242 All targets in OG5_131242
Trypanosoma congolense cdc2-related kinase 3, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania braziliensis cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclin A, putative Get druggable targets OG5_126649 All targets in OG5_126649
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Cryptosporidium parvum cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Entamoeba histolytica cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma congolense mitotic cyclin 6 Get druggable targets OG5_126649 All targets in OG5_126649
Cryptosporidium parvum Cdc2-like CDK2/CDC28 like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans likely G2 B-type cyclin similar to S. cerevisiae CLB1 (YPR119W) which is involved in mitotic induction Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania major cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K02087 cyclin-dependent kinase 1, putative Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_126649 All targets in OG5_126649
Candida albicans hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Brugia malayi cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania mexicana cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K05868 cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Giardia lamblia G2/mitotic-specific cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania mexicana CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma brucei gambiense cyclin 6,mitotic cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania mexicana cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans likely B-type cyclin similar to S. cerevisiae CLB4 (YLR210W) and CLB3 (YDL155W) involved in G1/S transition Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma congolense Cyclin, N-terminal domain/Cyclin, C-terminal domain containing protein, putative Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus multilocularis G1:S specific cyclin D1 Get druggable targets OG5_131242 All targets in OG5_131242
Trypanosoma cruzi cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Theileria parva cell division control protein 2 related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus G1:S specific cyclin D1 Get druggable targets OG5_131242 All targets in OG5_131242
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma japonicum ko:K10151 cyclin D2, putative Get druggable targets OG5_131242 All targets in OG5_131242
Leishmania donovani cell division protein kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
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 3 305 aa 303 aa 32.0 %
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 4 303 aa 312 aa 29.8 %
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative cyclin D3 211 aa 192 aa 25.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cyclin B 0.0081 0.242 0.2001
Echinococcus multilocularis cyclin B3 1 0.0059 0.0937 0.0437
Trichomonas vaginalis cyclin B3, putative 0.0059 0.0937 0.2183
Echinococcus multilocularis cyclins 0.0059 0.0937 0.0437
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0053 0.0524 0.0077
Trichomonas vaginalis cyclin B, putative 0.0081 0.242 1
Trypanosoma cruzi cyclin, putative 0.0081 0.242 1
Giardia lamblia G2/mitotic-specific cyclin B 0.0081 0.242 1
Echinococcus multilocularis cyclins 0.0059 0.0937 0.0437
Giardia lamblia Cyclin A 0.0059 0.0937 0.2183
Echinococcus granulosus cyclin B 0.0081 0.242 0.2001
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0053 0.0524 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.242 0.2062
Trichomonas vaginalis cyclins, putative 0.0059 0.0937 0.2183
Loa Loa (eye worm) cyclin domain-containing protein 0.0059 0.0937 0.051
Echinococcus granulosus cyclins 0.0059 0.0937 0.0437
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.0937 0.2183
Trichomonas vaginalis cyclin B, putative 0.0059 0.0937 0.2183
Echinococcus granulosus cyclins 0.0059 0.0937 0.0437
Trichomonas vaginalis cyclin A, putative 0.0081 0.242 1
Trypanosoma cruzi cyclin 6, putative 0.0081 0.242 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.242 0.2062
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0053 0.0524 0.0077
Echinococcus granulosus cyclin B3 1 0.0059 0.0937 0.0437
Echinococcus multilocularis G1:S specific cyclin D1 0.0196 1 1
Echinococcus multilocularis cyclins 0.0059 0.0937 0.0437
Entamoeba histolytica cyclin, putative 0.0059 0.0937 0.2183
Leishmania major cyclin 0.0081 0.242 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0081 0.242 0.2001
Brugia malayi Cyclin, N-terminal domain containing protein 0.0081 0.242 0.2001
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0059 0.0937 0.0437
Echinococcus multilocularis cyclins 0.0059 0.0937 0.0437
Schistosoma mansoni cyclins 0.0059 0.0937 0.0437
Plasmodium vivax protein kinase Crk2 0.0053 0.0524 0.5
Echinococcus multilocularis cyclins 0.0059 0.0937 0.0437
Trichomonas vaginalis cyclins, putative 0.0081 0.242 1
Echinococcus granulosus cyclins 0.0059 0.0937 0.0437
Entamoeba histolytica cyclin, putative 0.0081 0.242 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0081 0.242 1
Trichomonas vaginalis cyclins, putative 0.0081 0.242 1
Trypanosoma cruzi cyclin, putative 0.0081 0.242 1
Trichomonas vaginalis cyclin B, putative 0.0081 0.242 1
Trichomonas vaginalis cyclin B, putative 0.0081 0.242 1
Echinococcus granulosus cyclin b3 0.0059 0.0937 0.0437
Schistosoma mansoni cyclin B3 0.0059 0.0937 0.0437
Echinococcus multilocularis cyclins 0.0059 0.0937 0.0437
Brugia malayi Cyclin, N-terminal domain containing protein 0.0059 0.0937 0.0437
Echinococcus granulosus cyclins 0.0059 0.0937 0.0437
Entamoeba histolytica cyclin family protein 0.0059 0.0937 0.2183
Echinococcus granulosus G1:S specific cyclin D1 0.0196 1 1
Plasmodium falciparum cyclin 0.0059 0.0937 1
Trichomonas vaginalis cyclin B, putative 0.0081 0.242 1
Loa Loa (eye worm) hypothetical protein 0.0196 1 1
Echinococcus granulosus cyclins 0.0059 0.0937 0.0437
Onchocerca volvulus 0.0081 0.242 0.5
Trichomonas vaginalis cyclins, putative 0.0081 0.242 1
Trypanosoma brucei mitotic cyclin 6 0.0081 0.242 1
Trichomonas vaginalis cyclins, putative 0.0081 0.242 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.9063 0.9018
Echinococcus multilocularis cyclins 0.0059 0.0937 0.0437
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0059 0.0937 0.0437
Echinococcus multilocularis cyclin b3 0.0059 0.0937 0.0437
Entamoeba histolytica cyclin family protein 0.0059 0.0937 0.2183
Schistosoma mansoni cyclin B 0.0081 0.242 0.2001
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0053 0.0524 0.0077
Giardia lamblia Hypothetical protein 0.0059 0.0937 0.2183
Trichomonas vaginalis cyclin D, putative 0.0059 0.0937 0.2183
Schistosoma mansoni cyclin d 0.0196 1 1
Trypanosoma cruzi CYC2-like cyclin, putative 0.0081 0.242 1
Trichomonas vaginalis cyclin D, putative 0.0059 0.0937 0.2183

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 90 % Inhibition of full length human C-terminal 6His-tagged CHK1 expressed in baculovirus/insect expression system assessed as reduction in NADH oxidation at 1 uM using Syntide2 as substrate by pyruvate kinase/lactate dehydrogenase coupled assay PATENT. No reference
Inhibition (binding) = 96 % Inhibition of human FGFR1 L457V/C488A/C584S mutant expressed in baculovirus/insect expression system assessed as reduction in NADH oxidation at 1 uM using poly(E4Y1) as substrate by pyruvate kinase/lactate dehydrogenase coupled assay PATENT. No reference
Ki (binding) = 0.0155 uM Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis PATENT. No reference
Ki (binding) = 0.0155 uM Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis PATENT. No reference
Ki (binding) = 0.233 uM Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis PATENT. 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

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.