Detailed information for compound 148775

Basic information

Technical information
  • TDR Targets ID: 148775
  • Name: 2-[[6-(4-bromoanilino)-9-propan-2-ylpurin-2-y l]-(2-hydroxyethyl)amino]ethanol
  • MW: 435.318 | Formula: C18H23BrN6O2
  • H donors: 3 H acceptors: 5 LogP: 2.41 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN(c1nc(Nc2ccc(cc2)Br)c2c(n1)n(cn2)C(C)C)CCO
  • InChi: 1S/C18H23BrN6O2/c1-12(2)25-11-20-15-16(21-14-5-3-13(19)4-6-14)22-18(23-17(15)25)24(7-9-26)8-10-27/h3-6,11-12,26-27H,7-10H2,1-2H3,(H,21,22,23)
  • InChiKey: MWSTVKLPZDHMRM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[6-(4-bromoanilino)-9-isopropyl-purin-2-yl]-(2-hydroxyethyl)amino]ethanol
  • 2-[[6-(4-bromoanilino)-9-isopropyl-2-purinyl]-(2-hydroxyethyl)amino]ethanol
  • 2-[[6-[(4-bromophenyl)amino]-9-propan-2-yl-purin-2-yl]-(2-hydroxyethyl)amino]ethanol
  • 2-[[6-[(4-bromophenyl)amino]-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol
  • 2-[[6-[(4-bromophenyl)amino]-9-isopropyl-purin-2-yl]-(2-hydroxyethyl)amino]ethanol
  • 2-[[6-[(4-bromophenyl)amino]-9-isopropyl-2-purinyl]-(2-hydroxyethyl)amino]ethanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cyclin E2 Starlite/ChEMBL No 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
Entamoeba histolytica cyclin, putative 0.0021 0 0.5
Trichomonas vaginalis cyclins, putative 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0412 1 1
Trichomonas vaginalis cyclin B, putative 0.0021 0 0.5
Echinococcus granulosus divalent metal transporter DMT1B 0.0412 1 1
Entamoeba histolytica cyclin, putative 0.0021 0 0.5
Entamoeba histolytica cyclin family protein 0.0021 0 0.5
Mycobacterium leprae DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP) 0.0255 0.5971 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0021 0 0.5
Trichomonas vaginalis cyclin B, putative 0.0021 0 0.5
Trichomonas vaginalis cyclin D, putative 0.0021 0 0.5
Schistosoma mansoni divalent metal transporter DMT1B 0.0412 1 1
Trypanosoma cruzi CYC2-like cyclin, putative 0.0021 0 0.5
Leishmania major cyclin 0.0021 0 0.5
Trichomonas vaginalis cyclin B, putative 0.0021 0 0.5
Giardia lamblia Cyclin A 0.0021 0 0.5
Echinococcus multilocularis divalent metal transporter DMT1B 0.0412 1 1
Trichomonas vaginalis cyclins, putative 0.0021 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0021 0 0.5
Giardia lamblia Hypothetical protein 0.0021 0 0.5
Trichomonas vaginalis cyclin D, putative 0.0021 0 0.5
Trichomonas vaginalis cyclins, putative 0.0021 0 0.5
Giardia lamblia G2/mitotic-specific cyclin B 0.0021 0 0.5
Schistosoma mansoni divalent metal transporter DMT1B 0.0412 1 1
Trichomonas vaginalis cyclin B, putative 0.0021 0 0.5
Trypanosoma cruzi cyclin, putative 0.0021 0 0.5
Toxoplasma gondii divalent metal transporter, putative 0.0412 1 0.5
Trypanosoma cruzi cyclin 6, putative 0.0021 0 0.5
Trichomonas vaginalis cyclin B, putative 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0412 1 1
Onchocerca volvulus Protein Malvolio homolog 0.0412 1 1
Plasmodium vivax metal transporter, putative 0.0412 1 0.5
Trichomonas vaginalis cyclins, putative 0.0021 0 0.5
Entamoeba histolytica cyclin family protein 0.0021 0 0.5
Trypanosoma cruzi cyclin, putative 0.0021 0 0.5
Plasmodium falciparum transporter, putative 0.0412 1 1
Mycobacterium tuberculosis Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP) 0.0255 0.5971 0.5
Mycobacterium ulcerans manganese transport protein MntH 0.0412 1 1
Trichomonas vaginalis cyclin A, putative 0.0021 0 0.5
Trypanosoma brucei mitotic cyclin 6 0.0021 0 0.5
Trichomonas vaginalis cyclin B3, putative 0.0021 0 0.5
Trichomonas vaginalis cyclins, putative 0.0021 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 uM Inhibitory concentration against cyclin dependent kinase-2 (CDK2)/Cyclin E ChEMBL. No reference
IC50 (binding) = 1 uM Inhibitory concentration against cyclin dependent kinase-2 (CDK2)/Cyclin E 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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