Detailed information for compound 922985

Basic information

Technical information
  • TDR Targets ID: 922985
  • Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6 -(morpholin-4-ylmethyl)-2-phenylpyrimidine-4- carbonyl]amino]-5-oxopentanoic acid
  • MW: 568.621 | Formula: C28H36N6O7
  • H donors: 2 H acceptors: 7 LogP: -1.85 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc(CN2CCOCC2)nc(n1)c1ccccc1)CCC(=O)O
  • InChi: 1S/C28H36N6O7/c1-2-41-28(39)34-12-10-33(11-13-34)27(38)22(8-9-24(35)36)31-26(37)23-18-21(19-32-14-16-40-17-15-32)29-25(30-23)20-6-4-3-5-7-20/h3-7,18,22H,2,8-17,19H2,1H3,(H,31,37)(H,35,36)/t22-/m0/s1
  • InChiKey: ZBFVRVHQEDRTSZ-QFIPXVFZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholinomethyl)-2-phenyl-pyrimidine-4-carbonyl]amino]-5-oxo-pentanoic acid
  • (4S)-5-(4-ethoxycarbonyl-1-piperazinyl)-4-[[[6-(morpholinomethyl)-2-phenyl-4-pyrimidinyl]-oxomethyl]amino]-5-oxopentanoic acid
  • (4S)-5-(4-carbethoxypiperazin-1-yl)-5-keto-4-[[6-(morpholinomethyl)-2-phenyl-pyrimidine-4-carbonyl]amino]valeric acid
  • (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenyl-pyrimidin-4-yl]carbonylamino]-5-oxo-pentanoic acid

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
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0941 0 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2462 1 0.5
Echinococcus multilocularis dihydrofolate reductase 0.2462 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.2462 1 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2462 1 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0941 0 0.5
Brugia malayi Dihydrofolate reductase 0.2462 1 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.2462 1 0.5
Chlamydia trachomatis dihydrofolate reductase 0.2462 1 0.5
Echinococcus granulosus dihydrofolate reductase 0.2462 1 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0941 0 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0941 0 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0941 0 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0941 0 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2462 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 428 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 (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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