Detailed information for compound 1540661

Basic information

Technical information
  • TDR Targets ID: 1540661
  • Name: (4-tert-butylphenyl)-(4-pyrimidin-2-ylpiperaz in-1-yl)methanone
  • MW: 324.42 | Formula: C19H24N4O
  • H donors: 0 H acceptors: 3 LogP: 3.26 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)C(C)(C)C)N1CCN(CC1)c1ncccn1
  • InChi: 1S/C19H24N4O/c1-19(2,3)16-7-5-15(6-8-16)17(24)22-11-13-23(14-12-22)18-20-9-4-10-21-18/h4-10H,11-14H2,1-3H3
  • InChiKey: OYXFKXOFMPSRBO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-tert-butylphenyl)-[4-(2-pyrimidinyl)-1-piperazinyl]methanone
  • MS-1198
  • ZINC03247556

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0131 0.5209 0.4457
Echinococcus multilocularis geminin 0.0205 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0195 0.9374 0.9275
Brugia malayi Calcitonin receptor-like protein seb-1 0.0106 0.3535 0.3772
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0131 0.5209 0.4805
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0195 0.9374 0.8693
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0195 0.9374 0.9275
Brugia malayi RNA recognition motif domain containing protein 0.0131 0.5209 0.5557
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0153 0.6659 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.008 0.1839 0.5
Schistosoma mansoni tar DNA-binding protein 0.0131 0.5209 0.4457
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0153 0.6659 0.5
Schistosoma mansoni tar DNA-binding protein 0.0131 0.5209 0.4457
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0195 0.9374 0.8693
Plasmodium falciparum ataxin-2 like protein, putative 0.008 0.1839 0.5
Brugia malayi hypothetical protein 0.008 0.1839 0.1962
Schistosoma mansoni hypothetical protein 0.0205 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0195 0.9374 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.3535 0.2717
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0153 0.6659 0.5
Loa Loa (eye worm) TAR-binding protein 0.0131 0.5209 0.4805
Schistosoma mansoni tar DNA-binding protein 0.0131 0.5209 0.4457
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0195 0.9374 0.8693
Brugia malayi TAR-binding protein 0.0131 0.5209 0.5557
Brugia malayi RNA binding protein 0.0131 0.5209 0.5557
Mycobacterium tuberculosis Probable aminotransferase 0.0153 0.6659 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0195 0.9374 0.8693
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0106 0.3535 0.2717
Mycobacterium ulcerans hypothetical protein 0.0153 0.6659 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0195 0.9374 0.9275
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0106 0.3535 0.3772
Loa Loa (eye worm) hypothetical protein 0.008 0.1839 0.0601
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0153 0.6659 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.008 0.1839 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.008 0.1839 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.1357 0.1448
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0195 0.9374 1
Plasmodium falciparum ataxin-2 like protein, putative 0.008 0.1839 0.5
Loa Loa (eye worm) RNA binding protein 0.0131 0.5209 0.4805
Leishmania major hypothetical protein, conserved 0.008 0.1839 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.008 0.1839 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.008 0.1839 0.5
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni tar DNA-binding protein 0.0131 0.5209 0.4457

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8199 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.6964 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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