Detailed information for compound 1566941

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 515.646 | Formula: C30H37N5O3
  • H donors: 1 H acceptors: 2 LogP: 4.71 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2Nc3nccc(n3)c3cccc(c3)OCC/C=C/CN(Cc(c1OCCN1CCCC1)c2)C
  • InChi: 1S/C30H37N5O3/c1-34-13-4-3-7-17-37-26-10-8-9-23(20-26)27-11-12-31-30(33-27)32-25-19-24(22-34)29(28(21-25)36-2)38-18-16-35-14-5-6-15-35/h3-4,8-12,19-21H,5-7,13-18,22H2,1-2H3,(H,31,32,33)/b4-3+
  • InChiKey: YIDRUYNPCLUMDM-ONEGZZNKSA-N  


Substructure search Similarity search

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 Janus kinase 2 Starlite/ChEMBL References
Homo sapiens fms-related tyrosine kinase 3 Starlite/ChEMBL References
Homo sapiens cyclin-dependent kinase 3 References
Homo sapiens cyclin A2 References
Homo sapiens cyclin A1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
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
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania donovani cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Brugia malayi Cyclin, N-terminal domain containing protein 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
Plasmodium knowlesi Cell division control protein 2 homolog 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
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis cyclin A, putative 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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major 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
Brugia malayi cell division control protein 2 homolog 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
Trypanosoma brucei mitotic cyclin 6 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
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium falciparum protein kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
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 Cyclin, N-terminal domain containing protein Get druggable targets OG5_126649 All targets in OG5_126649
Theileria parva cell division control protein 2 related kinase 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 cruzi cyclin 6, putative 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
Giardia lamblia Kinase, CMGC CDK 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
Trypanosoma cruzi CYC2-like cyclin, 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
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
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania mexicana cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cdc2-related kinase 1 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
Trypanosoma congolense Cyclin, N-terminal domain/Cyclin, C-terminal domain containing protein, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania braziliensis cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 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
Leishmania mexicana cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum cyclin 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
Toxoplasma gondii cell-cycle-associated protein kinase CDK, 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
Leishmania mexicana cell division related protein kinase 2,cdc2-related 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
Entamoeba histolytica cell division protein kinase 2, 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
Trypanosoma brucei gambiense cell division related protein kinase 2, putative,CDC2-related protein 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
Echinococcus granulosus cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 3 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
Leishmania major cyclin 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 major cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K02090 cyclin-dependent kinase 5, putative 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 donovani cell division protein kinase 2 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
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 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
Leishmania infantum cell division protein kinase 2,cdc2-related 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 B 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
Leishmania donovani CYC2-like cyclin, putative 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
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma japonicum ko:K02087 cyclin-dependent 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
Cryptosporidium hominis mitotic cyclin-CYC2 Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma japonicum ko:K05868 cyclin B, putative 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
Leishmania infantum cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense cdc2-related kinase 3, putative 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
Plasmodium berghei cdc2-related kinase 2 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
Schistosoma mansoni cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense mitotic cyclin 6 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 brucei cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Cryptosporidium hominis cdc2-like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense cdc2-related kinase 1, 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
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania braziliensis 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
Trichomonas vaginalis cyclin B, 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
Leishmania infantum CYC2-like cyclin, putative,cyclin 6, 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
Loa Loa (eye worm) CMGC/CDK/CDK5 protein 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
Trypanosoma cruzi cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cyclins 0.0038 0.0632 0.0632
Plasmodium vivax protein kinase Crk2 0.0052 0.1124 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0022 0.0115 0.0181
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0052 0.1124 1
Echinococcus multilocularis Ankyrin 0.0207 0.6335 0.6335
Brugia malayi Protein kinase domain containing protein 0.0207 0.6354 1
Giardia lamblia G2/mitotic-specific cyclin B 0.009 0.24 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0022 0.0115 0.018
Trypanosoma cruzi cyclin, putative 0.009 0.24 1
Giardia lamblia Kinase, CMGC CDK 0.0052 0.1124 0.2782
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.1124 0.1774
Echinococcus multilocularis cyclins 0.0038 0.0632 0.0632
Trichomonas vaginalis cyclins, putative 0.009 0.24 1
Echinococcus multilocularis cyclins 0.0038 0.0632 0.0632
Trichomonas vaginalis cyclins, putative 0.0062 0.1441 0.4577
Loa Loa (eye worm) hypothetical protein 0.0207 0.6335 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.1124 0.2782
Echinococcus granulosus cyclins 0.0038 0.0632 0.0632
Brugia malayi Cyclin, N-terminal domain containing protein 0.009 0.24 0.3777
Echinococcus multilocularis cyclins 0.0038 0.0632 0.0632
Echinococcus multilocularis netrin receptor unc 5 0.0207 0.6335 0.6335
Echinococcus granulosus cyclin b3 0.0038 0.0632 0.0632
Echinococcus granulosus netrin receptor unc 5 0.0207 0.6335 0.6335
Trichomonas vaginalis cyclin B, putative 0.009 0.24 1
Trichomonas vaginalis cyclin A, putative 0.009 0.24 1
Echinococcus granulosus cyclin dependent kinase 0.0052 0.1124 0.1124
Echinococcus granulosus twitchin 0.0019 0.0019 0.0019
Schistosoma mansoni ankyrin 23/unc44 0.0207 0.6335 0.6335
Trichomonas vaginalis cyclins, putative 0.009 0.24 1
Schistosoma mansoni cyclin B3 0.0038 0.0632 0.0632
Trypanosoma brucei mitotic cyclin 6 0.009 0.24 1
Echinococcus granulosus cyclins 0.0038 0.0632 0.0632
Echinococcus granulosus cyclins 0.0038 0.0632 0.0632
Trichomonas vaginalis cyclin B, putative 0.009 0.24 1
Entamoeba histolytica cyclin, putative 0.009 0.24 1
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.0316 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.1124 0.2782
Trypanosoma cruzi cyclin 6, putative 0.009 0.24 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0052 0.1124 0.1774
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0.1124 0.2782
Echinococcus granulosus cyclin B3 1 0.0038 0.0632 0.0632
Loa Loa (eye worm) hypothetical protein 0.009 0.24 0.3788
Giardia lamblia Kinase, CMGC CDK 0.0052 0.1124 0.2782
Schistosoma mansoni tumor necrosis factor receptor related 0.0316 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0207 0.6335 0.997
Brugia malayi Protein kinase domain containing protein 0.0052 0.1124 0.1769
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.0316 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.1124 0.2782
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0207 0.6335 0.6335
Trichomonas vaginalis cyclins, putative 0.009 0.24 1
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0207 0.6335 0.6335
Onchocerca volvulus Netrin receptor homolog 0.0207 0.6335 1
Brugia malayi cell division control protein 2 homolog 0.0052 0.1124 0.1769
Echinococcus granulosus cyclin B 0.009 0.24 0.24
Echinococcus granulosus cyclins 0.0038 0.0632 0.0632
Brugia malayi Uncoordinated protein 44 0.0207 0.6335 0.997
Echinococcus multilocularis cyclins 0.0038 0.0632 0.0632
Echinococcus granulosus cyclin dependent kinase 1 0.0052 0.1124 0.1124
Trichomonas vaginalis cyclin B, putative 0.009 0.24 1
Echinococcus multilocularis cyclin b3 0.0038 0.0632 0.0632
Loa Loa (eye worm) hypothetical protein 0.0052 0.1105 0.1745
Trichomonas vaginalis cyclins, putative 0.009 0.24 1
Echinococcus multilocularis cyclins 0.0038 0.0632 0.0632
Schistosoma mansoni hypothetical protein 0.0207 0.6335 0.6335
Echinococcus granulosus cyclins 0.0038 0.0632 0.0632
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0038 0.0632 0.0632
Loa Loa (eye worm) hypothetical protein 0.009 0.24 0.3788
Echinococcus multilocularis cyclin B3 1 0.0038 0.0632 0.0632
Loa Loa (eye worm) cyclin domain-containing protein 0.0038 0.0632 0.0998
Loa Loa (eye worm) hypothetical protein 0.0052 0.1136 0.1794
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.1124 0.1124
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.009 0.24 1
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.1124 0.1124
Echinococcus granulosus Ankyrin 0.0207 0.6335 0.6335
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0207 0.6335 0.6335
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0.1124 0.2782
Trypanosoma cruzi CYC2-like cyclin, putative 0.009 0.24 1
Loa Loa (eye worm) hypothetical protein 0.0207 0.6335 1
Trypanosoma cruzi cyclin, putative 0.009 0.24 1
Plasmodium falciparum protein kinase 5 0.0052 0.1124 1
Echinococcus granulosus cyclin dependent kinase 5 0.0052 0.1124 0.1124
Echinococcus multilocularis cyclin dependent kinase 0.0052 0.1124 0.1124
Echinococcus multilocularis cyclins 0.0038 0.0632 0.0632
Leishmania major cyclin 0.009 0.24 1
Echinococcus multilocularis cyclin B 0.009 0.24 0.24
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0038 0.0632 0.0632
Brugia malayi Cyclin, N-terminal domain containing protein 0.009 0.24 0.3777
Echinococcus granulosus death domain containing protein 0.0207 0.6335 0.6335
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0207 0.6335 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0052 0.1124 0.1124
Trichomonas vaginalis cyclin B, putative 0.009 0.24 1
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.0316 1 1
Echinococcus multilocularis cyclins 0.0038 0.0632 0.0632
Brugia malayi Death domain containing protein 0.0207 0.6335 0.997
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.1124 0.1774
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0052 0.1124 0.1124
Schistosoma mansoni cyclin B 0.009 0.24 0.24
Brugia malayi Cyclin, N-terminal domain containing protein 0.0038 0.0632 0.0995
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.1124 0.1124
Schistosoma mansoni netrin receptor unc5 0.0207 0.6335 0.6335
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.1124 0.1124

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.098 uM Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay ChEMBL. 22148278
IC50 (binding) = 0.21 uM Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay ChEMBL. 22148278
IC50 (binding) = 6.7 uM Inhibition of recombinant Cdk2/cyclin A using RbING as substrate after 2 hrs by luminescence assay ChEMBL. 22148278

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

1 literature reference was collected for this gene.

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