Detailed information for compound 330688

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.702 | Formula: C17H17Cl3N4O
  • H donors: 1 H acceptors: 2 LogP: 4.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nn(c2c1c(=O)[nH]c(n2)CC(C)C)c1c(Cl)cc(cc1Cl)Cl
  • InChi: 1S/C17H17Cl3N4O/c1-4-12-14-16(21-13(5-8(2)3)22-17(14)25)24(23-12)15-10(19)6-9(18)7-11(15)20/h6-8H,4-5H2,1-3H3,(H,21,22,25)
  • InChiKey: BDNGEFWFWXEGJP-UHFFFAOYSA-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 cyclin E2 Starlite/ChEMBL References
Homo sapiens cyclin D1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Toxoplasma gondii hypothetical protein 0.0033 0 0.5
Echinococcus multilocularis sphingosine kinase 1 0.0468 1 1
Trichomonas vaginalis cyclins, putative 0.0043 0.0237 0.5
Trichomonas vaginalis cyclins, putative 0.0043 0.0237 0.5
Trichomonas vaginalis cyclin B, putative 0.0043 0.0237 0.5
Trichomonas vaginalis cyclin B, putative 0.0043 0.0237 0.5
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0043 0.0237 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0468 1 1
Giardia lamblia Hypothetical protein 0.0043 0.0237 0.5
Brugia malayi Cyclin, N-terminal domain containing protein 0.0043 0.0237 0.5
Trichomonas vaginalis cyclins, putative 0.0043 0.0237 0.5
Trichomonas vaginalis cyclin D, putative 0.0043 0.0237 0.5
Trypanosoma cruzi cyclin, putative 0.0043 0.0237 0.5
Trypanosoma cruzi cyclin 6, putative 0.0043 0.0237 0.5
Trichomonas vaginalis cyclin B3, putative 0.0043 0.0237 0.5
Brugia malayi Cyclin, N-terminal domain containing protein 0.0043 0.0237 0.5
Brugia malayi Cyclin, N-terminal domain containing protein 0.0043 0.0237 0.5
Trichomonas vaginalis cyclin B, putative 0.0043 0.0237 0.5
Trichomonas vaginalis cyclins, putative 0.0043 0.0237 0.5
Giardia lamblia G2/mitotic-specific cyclin B 0.0043 0.0237 0.5
Giardia lamblia Cyclin A 0.0043 0.0237 0.5
Trichomonas vaginalis cyclins, putative 0.0043 0.0237 0.5
Mycobacterium ulcerans hypothetical protein 0.0468 1 0.5
Trypanosoma cruzi CYC2-like cyclin, putative 0.0043 0.0237 0.5
Leishmania major cyclin 0.0043 0.0237 0.5
Trypanosoma cruzi cyclin, putative 0.0043 0.0237 0.5
Plasmodium falciparum cyclin 0.0043 0.0237 0.5
Loa Loa (eye worm) hypothetical protein 0.0468 1 1
Trypanosoma brucei mitotic cyclin 6 0.0043 0.0237 0.5
Onchocerca volvulus 0.0043 0.0237 0.5
Mycobacterium tuberculosis Conserved protein 0.0468 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0237 0.5
Trichomonas vaginalis cyclin A, putative 0.0043 0.0237 0.5
Trichomonas vaginalis cyclin B, putative 0.0043 0.0237 0.5
Schistosoma mansoni sphingosine kinase A B 0.0468 1 1
Trichomonas vaginalis cyclin D, putative 0.0043 0.0237 0.5
Trichomonas vaginalis cyclin B, putative 0.0043 0.0237 0.5
Schistosoma mansoni sphingoid long chain base kinase 0.0468 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.11 uM Inhibition of Cyclin-dependent kinase 2-cyclin E ChEMBL. 15537345
IC50 (binding) = 0.11 uM Inhibition of Cyclin-dependent kinase 2-cyclin E ChEMBL. 15537345
IC50 (binding) > 6.3 uM Inhibition of Cyclin-dependent kinase 4-cyclin D1 ChEMBL. 15537345
IC50 (binding) > 6.3 uM Inhibition of Cyclin-dependent kinase 4-cyclin D1 ChEMBL. 15537345

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.

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