Detailed information for compound 1950702

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.566 | Formula: C24H34N6O
  • H donors: 3 H acceptors: 3 LogP: 2.72 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@@H]1CC[C@H](CC1)Nc1nccc(c1)c1cccc(n1)NC[C@@H]1CCCN(C1)C(=O)C
  • InChi: 1S/C24H34N6O/c1-17(31)30-13-3-4-18(16-30)15-27-23-6-2-5-22(29-23)19-11-12-26-24(14-19)28-21-9-7-20(25)8-10-21/h2,5-6,11-12,14,18,20-21H,3-4,7-10,13,15-16,25H2,1H3,(H,26,28)(H,27,29)/t18-,20-,21-/m0/s1
  • InChiKey: FIPYZRSECMCPGI-JBACZVJFSA-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 T1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131337 All targets in OG5_131337
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
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0782 0.8618 1
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0782 0.8618 0.5
Trypanosoma cruzi lanosterol synthase, putative 0.0858 1 1
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0782 0.8618 0.5
Leishmania major farnesyltransferase beta subunit 0.0782 0.8618 1
Trypanosoma cruzi lanosterol synthase, putative 0.0858 1 1
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0782 0.8618 1
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0782 0.8618 0.5
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0782 0.8618 0.5
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0782 0.8618 0.5
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0782 0.8618 0.5
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0782 0.8618 0.5
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0782 0.8618 0.5
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0782 0.8618 0.5
Trypanosoma brucei lanosterol synthase 0.0858 1 1
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0782 0.8618 0.5
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0782 0.8618 0.5
Giardia lamblia Prenyltransferase 0.0782 0.8618 0.5
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0782 0.8618 0.5
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0782 0.8618 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.12766 nM BindingDB_Patents: IMAP Assay. Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent. ChEMBL. No reference

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

No literature references available for this target.

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