Detailed information for compound 316730

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 322.361 | Formula: C18H18N4O2
  • H donors: 1 H acceptors: 3 LogP: 3.09 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1nn(c2c1CCc1c2c[nH]n1)c1ccc(cc1)C
  • InChi: 1S/C18H18N4O2/c1-3-24-18(23)16-13-8-9-15-14(10-19-20-15)17(13)22(21-16)12-6-4-11(2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)
  • InChiKey: GBYHMRPMACWVTB-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 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
Schistosoma japonicum ko:K05868 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
Trypanosoma brucei gambiense cyclin 6,mitotic cyclin 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
Leishmania mexicana 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
Onchocerca volvulus 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
Leishmania mexicana CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania major cyclin 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
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
Schistosoma mansoni cyclin B 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 Cyclin, N-terminal domain/Cyclin, C-terminal domain containing protein, 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 braziliensis 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
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
Trichomonas vaginalis cyclin B, 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
Echinococcus granulosus cyclin B 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 donovani CYC2-like cyclin, 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
Entamoeba histolytica 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
Trichomonas vaginalis cyclins, 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
Trypanosoma cruzi cyclin, 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
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 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
Trypanosoma cruzi cyclin, 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
Leishmania infantum cyclin 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
Cryptosporidium parvum 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
Trichomonas vaginalis cyclins, 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
Loa Loa (eye worm) hypothetical protein 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
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0422 0.4508 1
Trichomonas vaginalis conserved hypothetical protein 0.037 0.3914 0.8664
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0422 0.4508 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.037 0.3914 0.3914
Trichomonas vaginalis cyclin B, putative 0.0051 0.0247 0.0421
Echinococcus granulosus Niemann Pick C1 protein 0.037 0.3914 0.376
Trichomonas vaginalis cyclins, putative 0.0051 0.0247 0.0421
Echinococcus multilocularis Niemann Pick C1 protein 0.037 0.3914 0.376
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0899 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0247 0.0247
Echinococcus granulosus Protein patched homolog 1 0.037 0.3914 0.376
Echinococcus multilocularis protein patched 0.037 0.3914 0.376
Trichomonas vaginalis cyclin B, putative 0.0051 0.0247 0.0421
Echinococcus multilocularis protein dispatched 1 0.037 0.3914 0.376
Entamoeba histolytica cyclin, putative 0.0051 0.0247 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0247 0.0247
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0899 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0899 1 1
Trichomonas vaginalis cyclin B, putative 0.0051 0.0247 0.0421
Schistosoma mansoni patched 1 0.037 0.3914 0.376
Trichomonas vaginalis cyclins, putative 0.0051 0.0247 0.0421
Trichomonas vaginalis cyclins, putative 0.0051 0.0247 0.0421
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0899 1 1
Echinococcus granulosus sterol regulatory element binding protein 0.037 0.3914 0.376
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0899 1 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.037 0.3914 0.376
Loa Loa (eye worm) hypothetical protein 0.0899 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0899 1 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0899 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0422 0.4508 1
Onchocerca volvulus 0.0051 0.0247 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.037 0.3914 0.376
Loa Loa (eye worm) hypothetical protein 0.037 0.3914 0.3914
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0899 1 1
Brugia malayi CHE-14 protein 0.037 0.3914 0.376
Trichomonas vaginalis cyclin A, putative 0.0051 0.0247 0.0421
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0422 0.4508 1
Trichomonas vaginalis cyclins, putative 0.0051 0.0247 0.0421
Trichomonas vaginalis cyclin B, putative 0.0051 0.0247 0.0421

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.5 uM Inhibition of Cyclin A-cyclin-dependent kinase 2 ChEMBL. 15713378
IC50 (binding) = 8.5 uM Inhibition of Cyclin A-cyclin-dependent kinase 2 ChEMBL. 15713378

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

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.