Detailed information for compound 1059896

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.077 | Formula: C25H31ClFN7S
  • H donors: 3 H acceptors: 3 LogP: 5.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: N[C@@H]1CC[C@H](CC1)Nc1nc(NCc2ccc(s2)c2ccccc2F)c2c(n1)n(cn2)C(C)C.Cl
  • InChi: 1S/C25H30FN7S.ClH/c1-15(2)33-14-29-22-23(31-25(32-24(22)33)30-17-9-7-16(27)8-10-17)28-13-18-11-12-21(34-18)19-5-3-4-6-20(19)26;/h3-6,11-12,14-17H,7-10,13,27H2,1-2H3,(H2,28,30,31,32);1H/t16-,17-;
  • InChiKey: YWAKCAZFEMDFMO-BHQIMSFRSA-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 E2 Starlite/ChEMBL 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
Trichomonas vaginalis cyclin B, putative 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
Leishmania major 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
Echinococcus granulosus cyclin B 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
Leishmania mexicana 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
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
Leishmania donovani cyclin 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
Trypanosoma cruzi cyclin, putative 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
Candida albicans hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania infantum 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
Giardia lamblia G2/mitotic-specific cyclin B 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
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
Onchocerca volvulus 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 major cyclin 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
Cryptosporidium parvum 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
Leishmania donovani CYC2-like 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
Brugia malayi Cyclin, N-terminal domain containing protein 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
Echinococcus multilocularis cyclin B 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
Trypanosoma cruzi cyclin 6, putative 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
Loa Loa (eye worm) hypothetical protein 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
Loa Loa (eye worm) 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
Cryptosporidium hominis mitotic cyclin-CYC2 Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma mansoni cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Entamoeba histolytica 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
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
Trichomonas vaginalis cyclin B, putative 0.0073 0.3532 1
Onchocerca volvulus 0.0073 0.3532 0.5
Echinococcus multilocularis cyclins 0.0043 0.1558 0.1558
Loa Loa (eye worm) hypothetical protein 0.004 0.1366 0.3747
Echinococcus granulosus cyclin B3 1 0.0043 0.1558 0.1558
Trichomonas vaginalis cyclins, putative 0.0043 0.1558 0.078
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0192 0.0192
Echinococcus multilocularis cyclins 0.0043 0.1558 0.1558
Trichomonas vaginalis cyclin B, putative 0.0043 0.1558 0.078
Loa Loa (eye worm) hypothetical protein 0.0042 0.1489 0.4103
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.1059 0.1059
Loa Loa (eye worm) hypothetical protein 0.0033 0.0936 0.2506
Echinococcus multilocularis cyclin B 0.0073 0.3532 0.3532
Entamoeba histolytica cyclin family protein 0.0043 0.1558 0.2019
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0043 0.1558 0.1558
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0192 0.0192
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.259 0.259
Brugia malayi Bromodomain containing protein 0.0074 0.3578 1
Echinococcus multilocularis cyclins 0.0043 0.1558 0.1558
Trichomonas vaginalis cyclins, putative 0.0073 0.3532 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.1056 0.1056
Echinococcus multilocularis cyclin b3 0.0043 0.1558 0.1558
Echinococcus multilocularis cyclins 0.0043 0.1558 0.1558
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1954 0.4979
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0936 0.183
Schistosoma mansoni hypothetical protein 0.0171 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1954 0.4979
Echinococcus granulosus cyclin b3 0.0043 0.1558 0.1558
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0073 0.3532 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.1558 0.078
Trichomonas vaginalis cyclin D, putative 0.0043 0.1558 0.078
Loa Loa (eye worm) hypothetical protein 0.0069 0.3301 0.9335
Leishmania major cyclin 0.0073 0.3532 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.1056 0.1056
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0192 0.0192
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0043 0.1558 0.1558
Entamoeba histolytica cyclin family protein 0.0043 0.1558 0.2019
Plasmodium falciparum cyclin 0.0043 0.1558 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.3532 1
Trichomonas vaginalis cyclins, putative 0.0073 0.3532 1
Schistosoma mansoni bromodomain containing protein 0.0062 0.2821 0.2821
Schistosoma mansoni hypothetical protein 0.0035 0.1059 0.1059
Brugia malayi Cyclin, N-terminal domain containing protein 0.0073 0.3532 0.9858
Schistosoma mansoni cyclin B3 0.0043 0.1558 0.1558
Trypanosoma cruzi CYC2-like cyclin, putative 0.0073 0.3532 0.5
Echinococcus granulosus cyclin B 0.0073 0.3532 0.3532
Trichomonas vaginalis cyclin A, putative 0.0073 0.3532 1
Schistosoma mansoni cyclin B 0.0073 0.3532 0.3532
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.1059 0.1059
Trypanosoma cruzi cyclin, putative 0.0073 0.3532 0.5
Echinococcus granulosus cyclins 0.0043 0.1558 0.1558
Schistosoma mansoni hypothetical protein 0.0171 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.3532 1
Schistosoma mansoni cyclins 0.0043 0.1558 0.1558
Echinococcus multilocularis cyclins 0.0043 0.1558 0.1558
Loa Loa (eye worm) hypothetical protein 0.003 0.071 0.1853
Trichomonas vaginalis cyclin B, putative 0.0073 0.3532 1
Schistosoma mansoni hypothetical protein 0.002 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0038 0.1213 0.3306
Echinococcus multilocularis cyclins 0.0043 0.1558 0.1558
Echinococcus multilocularis cyclins 0.0043 0.1558 0.1558
Schistosoma mansoni hypothetical protein 0.0033 0.0936 0.0936
Trypanosoma cruzi cyclin, putative 0.0073 0.3532 0.5
Giardia lamblia G2/mitotic-specific cyclin B 0.0073 0.3532 1
Trichomonas vaginalis cyclin B, putative 0.0073 0.3532 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0043 0.1558 0.3754
Trichomonas vaginalis cyclin B3, putative 0.0043 0.1558 0.078
Echinococcus granulosus cyclins 0.0043 0.1558 0.1558
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1954 0.5446
Trichomonas vaginalis cyclin B, putative 0.0073 0.3532 1
Echinococcus multilocularis geminin 0.0171 1 1
Echinococcus granulosus cyclins 0.0043 0.1558 0.1558
Brugia malayi Bromodomain containing protein 0.0038 0.1209 0.2673
Entamoeba histolytica cyclin, putative 0.0043 0.1558 0.2019
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.259 0.259
Loa Loa (eye worm) cyclin domain-containing protein 0.0043 0.1558 0.4301
Trichomonas vaginalis cyclins, putative 0.0073 0.3532 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1954 0.5446
Entamoeba histolytica cyclin, putative 0.0073 0.3532 1
Trypanosoma brucei mitotic cyclin 6 0.0073 0.3532 0.5
Trypanosoma cruzi cyclin 6, putative 0.0073 0.3532 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.1059 0.1059
Trichomonas vaginalis cyclins, putative 0.0073 0.3532 1
Toxoplasma gondii hypothetical protein 0.0033 0.0877 0.5
Echinococcus granulosus cyclins 0.0043 0.1558 0.1558
Brugia malayi hypothetical protein 0.0035 0.1059 0.2209
Trichomonas vaginalis cyclin D, putative 0.0043 0.1558 0.078
Echinococcus granulosus cyclins 0.0043 0.1558 0.1558
Brugia malayi Cyclin, N-terminal domain containing protein 0.0073 0.3532 0.9858
Echinococcus multilocularis cyclin B3 1 0.0043 0.1558 0.1558

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.08 microM Inhibition of Cdk2/cyclinE ChEMBL. 19854650
IC50 (binding) = 0.4 microM Inhibition of recombinant Cdk2/cyclinA ChEMBL. 19854650

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.