Detailed information for compound 258131

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 531.436 | Formula: C23H30IN7
  • H donors: 3 H acceptors: 3 LogP: 4.4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: N[C@@H]1CC[C@H](CC1)Nc1nc(NCc2cccc(c2)I)c2c(n1)n(cn2)C1CCCC1
  • InChi: 1S/C23H30IN7/c24-16-5-3-4-15(12-16)13-26-21-20-22(31(14-27-20)19-6-1-2-7-19)30-23(29-21)28-18-10-8-17(25)9-11-18/h3-5,12,14,17-19H,1-2,6-11,13,25H2,(H2,26,28,29,30)/t17-,18-
  • InChiKey: SCAGLYMBBLMFND-IYARVYRRSA-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 B2 Starlite/ChEMBL References
Homo sapiens cyclin B3 Starlite/ChEMBL References
Homo sapiens cyclin E2 Starlite/ChEMBL References
Homo sapiens cyclin D1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni cyclin B3 Get druggable targets OG5_134175 All targets in OG5_134175
Trypanosoma congolense Cyclin, N-terminal domain/Cyclin, C-terminal domain containing protein, putative Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma japonicum IPR002155,Thiolase,domain-containing Get druggable targets OG5_134175 All targets in OG5_134175
Echinococcus multilocularis G2:mitotic specific cyclin B3 Get druggable targets OG5_134175 All targets in OG5_134175
Loa Loa (eye worm) cyclin domain-containing protein Get druggable targets OG5_134175 All targets in OG5_134175
Entamoeba histolytica cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cyclin, 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
Trypanosoma cruzi cyclin, putative 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
Candida albicans hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania mexicana CYC2-like cyclin, putative,cyclin 6, putative 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
Trichomonas vaginalis cyclins, 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
Echinococcus granulosus cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Onchocerca volvulus 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
Leishmania infantum CYC2-like cyclin, putative,cyclin 6, putative 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
Leishmania mexicana cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi CYC2-like cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma mansoni cyclin B 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
Trichomonas vaginalis cyclin B, putative 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
Leishmania infantum cyclin 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
Trichomonas vaginalis 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
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_134175 All targets in OG5_134175
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma japonicum ko:K05868 cyclin B, putative Get druggable targets OG5_134175 All targets in OG5_134175
Trypanosoma brucei gambiense cyclin 6,mitotic cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus granulosus G2:mitotic specific cyclin B3 Get druggable targets OG5_134175 All targets in OG5_134175
Leishmania major cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania donovani 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
Trypanosoma brucei mitotic cyclin 6 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
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
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania braziliensis cyclin 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
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Cryptosporidium parvum cyclin 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 cyclin 6, 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
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_126649 All targets in OG5_126649
Cryptosporidium hominis mitotic cyclin-CYC2 Get druggable targets OG5_126649 All targets in OG5_126649
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
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

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
Leishmania major cyclin 0.0116 0.0883 1
Echinococcus granulosus cyclins 0.0086 0.0117 0.0117
Schistosoma mansoni cyclin B3 0.022 0.3548 0.3548
Trichomonas vaginalis cyclin B, putative 0.0116 0.0883 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0116 0.0883 0.2488
Trypanosoma cruzi cyclin, putative 0.0116 0.0883 1
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0081 0 0.5
Trichomonas vaginalis cyclin B3, putative 0.0086 0.0117 0.1324
Echinococcus multilocularis cyclin b3 0.0086 0.0117 0.0117
Trypanosoma cruzi cyclin, putative 0.0116 0.0883 1
Trypanosoma cruzi CYC2-like cyclin, putative 0.0116 0.0883 1
Trichomonas vaginalis cyclin B, putative 0.0086 0.0117 0.1324
Plasmodium vivax hypothetical protein, conserved 0.0081 0 0.5
Trichomonas vaginalis cyclins, putative 0.0116 0.0883 1
Trichomonas vaginalis cyclins, putative 0.0116 0.0883 1
Echinococcus multilocularis cyclins 0.0086 0.0117 0.0117
Echinococcus multilocularis cyclin B 0.0116 0.0883 0.0883
Giardia lamblia Cyclin A 0.0086 0.0117 0.1324
Onchocerca volvulus 0.0473 1 1
Echinococcus granulosus cyclin B 0.0116 0.0883 0.0883
Toxoplasma gondii flagellar/basal body protein 0.0081 0 0.5
Trichomonas vaginalis cyclin B, putative 0.0116 0.0883 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.022 0.3548 0.3548
Echinococcus multilocularis cyclins 0.0086 0.0117 0.0117
Echinococcus multilocularis cyclins 0.0086 0.0117 0.0117
Trichomonas vaginalis cyclin B, putative 0.0116 0.0883 1
Trichomonas vaginalis cyclin D, putative 0.0086 0.0117 0.1324
Echinococcus granulosus cyclins 0.0086 0.0117 0.0117
Trichomonas vaginalis cyclins, putative 0.0086 0.0117 0.1324
Giardia lamblia Hypothetical protein 0.0086 0.0117 0.1324
Echinococcus multilocularis cyclins 0.0086 0.0117 0.0117
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0081 0 0.5
Echinococcus granulosus G2:mitotic specific cyclin B3 0.022 0.3548 0.3548
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0473 1 1
Echinococcus granulosus cyclin B3 1 0.0086 0.0117 0.0117
Echinococcus multilocularis cyclins 0.0086 0.0117 0.0117
Trypanosoma cruzi cyclin 6, putative 0.0116 0.0883 1
Trichomonas vaginalis conserved hypothetical protein 0.0086 0.0117 0.1324
Trichomonas vaginalis cyclin D, putative 0.0086 0.0117 0.1324
Trichomonas vaginalis cyclins, putative 0.0116 0.0883 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.0883 0.1113
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0473 1 1
Giardia lamblia G2/mitotic-specific cyclin B 0.0116 0.0883 1
Onchocerca volvulus 0.0116 0.0883 0.0883
Loa Loa (eye worm) cyclin domain-containing protein 0.022 0.3548 0.4475
Echinococcus granulosus cyclin b3 0.0086 0.0117 0.0117
Trichomonas vaginalis cyclin A, putative 0.0116 0.0883 1
Echinococcus multilocularis cyclins 0.0086 0.0117 0.0117
Onchocerca volvulus 0.0473 1 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0116 0.0883 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.0883 0.1113
Echinococcus multilocularis cyclin B3 1 0.0086 0.0117 0.0117
Toxoplasma gondii zinc carboxypeptidase, putative 0.0081 0 0.5
Echinococcus granulosus cyclins 0.0086 0.0117 0.0117
Brugia malayi Cyclin, N-terminal domain containing protein 0.0116 0.0883 0.2488
Schistosoma mansoni cyclins 0.0086 0.0117 0.0117
Schistosoma mansoni cyclin B 0.0116 0.0883 0.0883
Trypanosoma brucei mitotic cyclin 6 0.0116 0.0883 1
Echinococcus multilocularis cyclins 0.0086 0.0117 0.0117
Onchocerca volvulus 0.0473 1 1
Trichomonas vaginalis cyclin B, putative 0.0116 0.0883 1
Entamoeba histolytica cyclin, putative 0.0116 0.0883 1
Echinococcus granulosus cyclins 0.0086 0.0117 0.0117
Brugia malayi Cyclin, N-terminal domain containing protein 0.022 0.3548 1
Trichomonas vaginalis cyclins, putative 0.0116 0.0883 1
Echinococcus granulosus cyclins 0.0086 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0392 0.7928 1
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0473 1 1
Onchocerca volvulus 0.0473 1 1
Plasmodium falciparum cyclin 0.0086 0.0117 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 50 nM Inhibition of cyclic dependent kinase 2 (CDK2)/cyclin E ChEMBL. 11170642
IC50 (binding) = 50 nM Inhibition of cyclic dependent kinase 2 (CDK2)/cyclin E ChEMBL. 11170642
IC50 (binding) = 226 nM Inhibition of human cyclic dependent kinase 1 (CDK1)/cyclin B ChEMBL. 11170642
IC50 (binding) = 226 nM Inhibition of human cyclic dependent kinase 1 (CDK1)/cyclin B ChEMBL. 11170642
IC50 (binding) = 2000 nM Inhibition of cyclic dependent kinase 4 (CDK4)/cyclin D1 ChEMBL. 11170642
IC50 (binding) = 2000 nM Inhibition of cyclic dependent kinase 4 (CDK4)/cyclin D1 ChEMBL. 11170642
IC50 (functional) = 0.6 uM Inhibition of MCF-7 human breast tumor cell proliferation ChEMBL. 11170642
IC50 (functional) = 0.6 uM Inhibition of MCF-7 human breast tumor cell proliferation ChEMBL. 11170642
IC50 (functional) = 1 uM Inhibition of MDA-MB-231 human breast tumor cell proliferation ChEMBL. 11170642
IC50 (functional) = 1 uM Inhibition of A549 human lung tumor cell proliferation ChEMBL. 11170642
IC50 (functional) = 1 uM Inhibition of DMS-114 human lung tumor cell proliferation ChEMBL. 11170642
IC50 (functional) = 1 uM Inhibition of MDA-MB-231 human breast tumor cell proliferation ChEMBL. 11170642
IC50 (functional) = 1 uM Inhibition of A549 human lung tumor cell proliferation ChEMBL. 11170642
IC50 (functional) = 1 uM Inhibition of DMS-114 human lung tumor cell proliferation ChEMBL. 11170642
IC50 (functional) = 1.2 uM Inhibition of HT-29 human colon tumor cell proliferation ChEMBL. 11170642
IC50 (functional) = 1.2 uM Inhibition of HT-29 human colon tumor cell proliferation ChEMBL. 11170642
IC50 (functional) = 1.4 uM Inhibition of PC-3 human prostate tumor cell proliferation ChEMBL. 11170642
IC50 (functional) = 1.4 uM Inhibition of PC-3 human prostate tumor cell proliferation ChEMBL. 11170642
IC50 (functional) = 1.6 uM Inhibition of DU-145 human prostate tumor cell proliferation ChEMBL. 11170642
IC50 (functional) = 1.6 uM Inhibition of DU-145 human prostate tumor cell proliferation ChEMBL. 11170642
IC50 (functional) = 2.1 uM Inhibition of HCT-15 human colon tumor cell proliferation ChEMBL. 11170642
IC50 (functional) = 2.1 uM Inhibition of HCT-15 human colon tumor cell proliferation ChEMBL. 11170642

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 11170642

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

1 literature reference was collected for this gene.

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