Detailed information for compound 923997

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 567.633 | Formula: C29H37N5O7
  • H donors: 3 H acceptors: 8 LogP: 1.61 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc(nc(n1)c1ccccc1)C1CCC(CC1)O)CCC(=O)O
  • InChi: 1S/C29H37N5O7/c1-2-41-29(40)34-16-14-33(15-17-34)28(39)22(12-13-25(36)37)32-27(38)24-18-23(19-8-10-21(35)11-9-19)30-26(31-24)20-6-4-3-5-7-20/h3-7,18-19,21-22,35H,2,8-17H2,1H3,(H,32,38)(H,36,37)/t19?,21?,22-/m0/s1
  • InChiKey: YEZSTHHKFGWNPZ-VTLFHKLASA-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 purinergic receptor P2Y, G-protein coupled, 12 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
Brugia malayi dihydrouridine synthase domain containing protein 0.0005 0 0.5
Schistosoma mansoni hypothetical protein 0.0005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0005 0 0.5
Brugia malayi hypothetical protein 0.0005 0 0.5
Schistosoma mansoni ribonuclease III 0.0005 0 0.5
Mycobacterium ulcerans ribonuclease III 0.0005 0 0.5
Echinococcus multilocularis Interferon inducible double stranded 0.0005 0 0.5
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.014 0.9954 0.9954
Brugia malayi FHA domain containing protein 0.0005 0 0.5
Loa Loa (eye worm) FHA domain-containing protein 0.0005 0 0.5
Onchocerca volvulus 0.0005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0005 0 0.5
Echinococcus granulosus Interferon inducible double stranded 0.0005 0 0.5
Echinococcus granulosus ribonuclease III 0.0005 0 0.5
Schistosoma mansoni tar rna binding protein (trbp) 0.0005 0 0.5
Brugia malayi FHA domain containing protein 0.0005 0 0.5
Mycobacterium leprae PROBABLE RIBONUCLEASE III RNC (RNASE III) 0.0005 0 0.5
Echinococcus multilocularis Double stranded RNA binding 0.0005 0 0.5
Echinococcus granulosus Dosage compensation regulator 0.0005 0 0.5
Echinococcus multilocularis Dosage compensation regulator 0.0005 0 0.5
Loa Loa (eye worm) double-stranded RNA binding domain-containing protein family protein 0.0005 0 0.5
Schistosoma mansoni tRNA-dihydrouridine synthase 0.0005 0 0.5
Echinococcus multilocularis microprocessor complex subunit DGCR8 0.0005 0 0.5
Brugia malayi FHA domain containing protein 0.0005 0 0.5
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0141 1 1
Brugia malayi Probable ATP-dependent RNA helicase A 0.0005 0 0.5
Echinococcus multilocularis ribonuclease III 0.0005 0 0.5
Brugia malayi RNase3 domain containing protein 0.0005 0 0.5
Plasmodium vivax serine/threonine protein kinase, putative 0.0141 1 0.5
Wolbachia endosymbiont of Brugia malayi ribonuclease III 0.0005 0 0.5
Schistosoma mansoni ribonuclease III 0.0005 0 0.5
Brugia malayi Double-stranded RNA binding motif family protein 0.0005 0 0.5
Onchocerca volvulus 0.0005 0 0.5
Schistosoma mansoni ATP-dependent RNA Helicase 0.0005 0 0.5
Loa Loa (eye worm) dihydrouridine synthase domain-containing protein 0.0005 0 0.5
Echinococcus multilocularis tRNA dihydrouridine synthase 2 0.0005 0 0.5
Brugia malayi Double-stranded RNA binding motif family protein 0.0005 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0141 1 0.5
Schistosoma mansoni hypothetical protein 0.0005 0 0.5
Echinococcus granulosus microprocessor complex subunit DGCR8 0.0005 0 0.5
Echinococcus granulosus tRNA dihydrouridine synthase 2 0.0005 0 0.5
Onchocerca volvulus Kanadaptin homolog 0.0005 0 0.5
Chlamydia trachomatis ribonuclease III 0.0005 0 0.5
Mycobacterium tuberculosis Probable ribonuclease III Rnc (RNase III) 0.0005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0005 0 0.5
Treponema pallidum ribonuclease III (rnc) 0.0005 0 0.5
Trichomonas vaginalis STE family protein kinase 0.0141 1 0.5
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0141 1 1
Loa Loa (eye worm) RNase3 domain-containing protein 0.0005 0 0.5
Trypanosoma brucei eukaryotic translation initiation factor 2-alpha kinase 2 0.0141 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 40 nM Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method ChEMBL. 25113932
Inhibition (ADMET) Inhibition of CYP3A4 in human liver microsomes assessed as reduction in testosterone 6beta-hydroxylation ChEMBL. 25113932
Inhibition (ADMET) Inhibition of CYP2D6 in human liver microsomes assessed as reduction in dextromethorphan-O demethylation ChEMBL. 25113932
Inhibition (binding) Inhibition of human ERG expressed in HEK cells by patch-clamp assay ChEMBL. 25113932
Inhibition (ADMET) Inhibition of CYP3A4 in human liver microsomes assessed as reduction in midazolam 1'-hydroxylation ChEMBL. 25113932
Inhibition (ADMET) Inhibition of CYP2C9 in human liver microsomes assessed as reduction in diclofenac 4'-hydroxylation ChEMBL. 25113932

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.

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