Detailed information for compound 1522285

Basic information

Technical information
  • TDR Targets ID: 1522285
  • Name: 1-[3-(4-fluorophenyl)phenyl]-1-(3H-imidazol-4 -yl)-2-methylpropan-1-ol
  • MW: 310.365 | Formula: C19H19FN2O
  • H donors: 2 H acceptors: 2 LogP: 3.79 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)c1cccc(c1)C(c1c[nH]cn1)(C(C)C)O
  • InChi: 1S/C19H19FN2O/c1-13(2)19(23,18-11-21-12-22-18)16-5-3-4-15(10-16)14-6-8-17(20)9-7-14/h3-13,23H,1-2H3,(H,21,22)
  • InChiKey: LOFFEKCUNLMSQZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[3-(4-fluorophenyl)phenyl]-1-(3H-imidazol-4-yl)-2-methyl-propan-1-ol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Cytochrome P450 17A1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 17, subfamily A, polypeptide 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 490 aa 20.4 %
Trypanosoma cruzi cytochrome P450, putative Cytochrome P450 17A1   507 aa 428 aa 22.9 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 502 aa 23.1 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 502 aa 22.5 %
Candida albicans cytochrome P450 similar to phenylacetate hydroxylase Cytochrome P450 17A1   507 aa 510 aa 19.6 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 532 aa 25.4 %
Candida albicans cytochrome P450 similar to phenylacetate hydroxylase Cytochrome P450 17A1   507 aa 510 aa 19.6 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 485 aa 24.3 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 413 aa 24.5 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 502 aa 25.5 %
Loa Loa (eye worm) cytochrome P450 family protein Cytochrome P450 17A1   507 aa 454 aa 25.3 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 518 aa 24.7 %
Drosophila melanogaster shadow Cytochrome P450 17A1   507 aa 470 aa 23.0 %
Onchocerca volvulus Cytochrome P450 17A1   507 aa 453 aa 24.1 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 423 aa 22.9 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 424 aa 24.3 %
Drosophila melanogaster Cytochrome P450-4d1 Cytochrome P450 17A1   507 aa 465 aa 24.1 %
Drosophila melanogaster CG1829 gene product from transcript CG1829-RB Cytochrome P450 17A1   507 aa 476 aa 22.3 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 17, subfamily A, polypeptide 1 508 aa 468 aa 25.2 %
Brugia malayi Cytochrome P450 family protein Cytochrome P450 17A1   507 aa 434 aa 25.6 %
Drosophila melanogaster CG7241 gene product from transcript CG7241-RA Cytochrome P450 17A1   507 aa 477 aa 27.9 %
Trypanosoma cruzi cytochrome P450, putative Cytochrome P450 17A1   507 aa 428 aa 22.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Cytochrome P450 family protein 0.0023 1 1
Echinococcus multilocularis 0.0013 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0023 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 1 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0013 0 0.5
Schistosoma mansoni cytochrome P450 0.0013 0 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0013 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0023 1 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0013 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0013 0 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0013 0 0.5
Loa Loa (eye worm) CYP4Cod1 0.0023 1 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0013 0 0.5
Schistosoma mansoni hypothetical protein 0.0013 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0013 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0023 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 1 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0013 0 0.5
Leishmania major cytochrome p450-like protein 0.0023 1 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0013 0 0.5
Mycobacterium leprae putative cytochrome p450 0.0013 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 1 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0013 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0013 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.3 nM Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes ChEMBL. 21429754
IC50 (binding) = 19 nM Inhibition of human 17,20 lyase activity ChEMBL. 21429754
IC50 (ADMET) = 2100 nM Inhibition of human CYP3A4 after 30 mins ChEMBL. 21429754

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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