Detailed information for compound 865870

Basic information

Technical information
  • TDR Targets ID: 865870
  • Name: 2-[1,3-bis(4-methylphenyl)imidazolidin-2-yl]p yridine
  • MW: 329.438 | Formula: C22H23N3
  • H donors: 0 H acceptors: 1 LogP: 4.96 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)N1CCN(C1c1ccccn1)c1ccc(cc1)C
  • InChi: 1S/C22H23N3/c1-17-6-10-19(11-7-17)24-15-16-25(20-12-8-18(2)9-13-20)22(24)21-5-3-4-14-23-21/h3-14,22H,15-16H2,1-2H3
  • InChiKey: RFBCIRIGMVSMMQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[1,3-bis(4-methylphenyl)-2-imidazolidinyl]pyridine
  • Oprea1_483255
  • SMR000024094
  • EU-0071849
  • MLS000088474

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein 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
Trypanosoma brucei cytochrome P450, putative 0.0025 1 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0007 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0007 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0007 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0007 0 0.5
Schistosoma mansoni hypothetical protein 0.0007 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0007 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0007 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0007 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0007 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0007 0 0.5
Loa Loa (eye worm) CYP4Cod1 0.0025 1 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0007 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0025 1 1
Mycobacterium leprae putative cytochrome p450 0.0007 0 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0007 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0007 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0007 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0007 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0007 0 0.5
Leishmania major cytochrome p450-like protein 0.0025 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 1 1
Echinococcus granulosus cytochrome P450 2K1 0.0007 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0025 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0025 1 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0007 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0025 1 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0007 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0007 0 0.5
Echinococcus multilocularis 0.0007 0 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0007 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0007 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0007 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.5961 0.5961
Schistosoma mansoni cytochrome P450 0.0007 0 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0007 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 100 uM PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 30.1313 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
Potency (functional) = 35.3973 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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