Detailed information for compound 998740

Basic information

Technical information
  • TDR Targets ID: 998740
  • Name: N-[6-[4-[1-hydroxy-1-(3H-imidazol-4-yl)-2-met hylpropyl]phenyl]pyridin-2-yl]acetamide
  • MW: 350.414 | Formula: C20H22N4O2
  • H donors: 3 H acceptors: 4 LogP: 2.16 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(c1nc[nH]c1)(c1ccc(cc1)c1cccc(n1)NC(=O)C)O)C
  • InChi: 1S/C20H22N4O2/c1-13(2)20(26,18-11-21-12-22-18)16-9-7-15(8-10-16)17-5-4-6-19(24-17)23-14(3)25/h4-13,26H,1-3H3,(H,21,22)(H,23,24,25)
  • InChiKey: IMIWIUDULMYEKK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[6-[4-[1-hydroxy-1-(3H-imidazol-4-yl)-2-methyl-propyl]phenyl]-2-pyridyl]acetamide
  • N-[6-[4-[1-hydroxy-1-(3H-imidazol-4-yl)-2-methylpropyl]phenyl]-2-pyridyl]acetamide
  • N-[6-[4-[1-hydroxy-1-(3H-imidazol-4-yl)-2-methyl-propyl]phenyl]pyridin-2-yl]ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Rattus norvegicus Cytochrome P450 17A1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Loa Loa (eye worm) hypothetical protein 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
Leishmania major 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
Trypanosoma congolense 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
Loa Loa (eye worm) cytochrome P450 family protein 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
Trypanosoma cruzi cytochrome P450, putative 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
Brugia malayi Cytochrome P450 family protein 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
Trypanosoma brucei gambiense 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
Candida albicans cytochrome P450 56 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
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 mexicana cytochrome p450-like 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
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 413 aa 24.5 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 502 aa 25.5 %
Candida albicans cytochrome P450 similar to phenylacetate hydroxylase Cytochrome P450 17A1   507 aa 510 aa 19.6 %
Candida albicans cytochrome P450 similar to phenylacetate hydroxylase Cytochrome P450 17A1   507 aa 510 aa 19.6 %
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 17A1   507 aa 434 aa 25.6 %
Drosophila melanogaster Cytochrome P450-4d1 Cytochrome P450 17A1   507 aa 465 aa 24.1 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 532 aa 25.4 %
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 485 aa 24.3 %
Drosophila melanogaster shadow Cytochrome P450 17A1   507 aa 470 aa 23.0 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 502 aa 22.5 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 424 aa 24.3 %
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 490 aa 20.4 %
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 22.9 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 518 aa 24.7 %
Trypanosoma cruzi cytochrome P450, putative Cytochrome P450 17A1   507 aa 428 aa 22.7 %
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 502 aa 23.1 %
Onchocerca volvulus Cytochrome P450 17A1   507 aa 453 aa 24.1 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 17, subfamily A, polypeptide 1 508 aa 468 aa 25.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0013 0.0052 0.5
Brugia malayi hexokinase type II 0.0246 0.3101 0.3101
Echinococcus multilocularis lysosomal alpha glucosidase 0.0188 0.2351 0.2349
Echinococcus multilocularis cpg binding protein 0.0031 0.0284 0.0283
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0016 0.0088 0.0036
Brugia malayi Glycosyl hydrolases family 31 protein 0.0188 0.2351 0.2351
Echinococcus multilocularis 0.0013 0.0052 0.0051
Schistosoma mansoni cpg binding protein 0.0031 0.0284 0.0233
Leishmania major glycosyl hydrolase-like protein 0.0016 0.0088 0.0036
Mycobacterium leprae putative cytochrome p450 0.0013 0.0052 0.5
Schistosoma mansoni hypothetical protein 0.0042 0.0429 0.0379
Echinococcus multilocularis hexokinase 0.0773 1 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0013 0.0052 0.5
Onchocerca volvulus 0.0773 1 1
Entamoeba histolytica hypothetical protein 0.0042 0.0429 0.0344
Brugia malayi Cytochrome P450 family protein 0.0023 0.0191 0.0191
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0013 0.0052 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0432 1
Echinococcus multilocularis hexokinase type 2 0.0773 1 1
Loa Loa (eye worm) hypothetical protein 0.0527 0.6784 0.6783
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.1156 0.1155
Loa Loa (eye worm) hexokinase 0.0773 1 1
Loa Loa (eye worm) hypothetical protein 0.0246 0.3101 0.31
Echinococcus granulosus neutral alpha glucosidase AB 0.0042 0.0432 0.043
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0013 0.0052 0.5
Onchocerca volvulus Hexokinase homolog 0.0485 0.6231 0.6197
Loa Loa (eye worm) hypothetical protein 0.0011 0.0023 0.0021
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0013 0.0052 0.5
Schistosoma mansoni hexokinase 0.0773 1 1
Plasmodium vivax hexokinase, putative 0.0773 1 0.5
Leishmania major cytochrome p450-like protein 0.0023 0.0191 0.0139
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.1156 0.111
Echinococcus multilocularis neutral alpha glucosidase AB 0.0042 0.0432 0.043
Trypanosoma brucei glucosidase, putative 0.0042 0.0432 0.0381
Echinococcus granulosus cytochrome P450 2K1 0.0013 0.0052 0.0051
Schistosoma mansoni alpha-glucosidase 0.0162 0.2007 0.1965
Echinococcus granulosus lysosomal alpha glucosidase 0.0188 0.2351 0.2349
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0432 1
Echinococcus multilocularis dnaJ subfamily B 0.0412 0.527 0.5269
Toxoplasma gondii hexokinase 0.0773 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0191 0.0139
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0013 0.0052 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.0432 0.0346
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.1156 0.1155
Trichomonas vaginalis sucrase-isomaltase, putative 0.0042 0.0432 1
Schistosoma mansoni hypothetical protein 0.0412 0.527 0.5245
Echinococcus multilocularis hexokinase 0.0773 1 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0013 0.0052 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.0432 1
Loa Loa (eye worm) hexokinase 0.0485 0.6231 0.623
Entamoeba histolytica hypothetical protein 0.0042 0.0429 0.0344
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0432 1
Loa Loa (eye worm) hexokinase type II 0.0773 1 1
Trypanosoma cruzi hexokinase, putative 0.0773 1 1
Echinococcus granulosus hexokinase 0.0773 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0088 0.0087
Onchocerca volvulus 0.0109 0.1311 0.1233
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0013 0.0052 0.5
Echinococcus multilocularis hexokinase 0.0773 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.0191 1
Entamoeba histolytica hypothetical protein 0.0042 0.0429 0.0344
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.1156 0.1155
Schistosoma mansoni cpg binding protein 0.0029 0.0263 0.0212
Brugia malayi Cytochrome P450 family protein 0.0013 0.0052 0.0052
Brugia malayi Hexokinase family protein 0.0239 0.3014 0.3014
Schistosoma mansoni alpha-glucosidase 0.0162 0.2007 0.1965
Leishmania major alpha glucosidase II subunit, putative 0.0042 0.0432 0.0381
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0013 0.0052 0.5
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0191 0.0189
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0013 0.0052 0.5
Trypanosoma brucei hexokinase 0.0773 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0042 0.0432 0.043
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0042 0.0432 0.0381
Brugia malayi Glycosyl hydrolases family 31 protein 0.0042 0.0432 0.0432
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0013 0.0052 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.1156 0.1155
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0013 0.0052 0.5
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0191 0.0139
Leishmania major hexokinase, putative 0.0773 1 1
Loa Loa (eye worm) hypothetical protein 0.0246 0.3101 0.31
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0429 0.0428
Entamoeba histolytica hexokinase 2 0.0773 1 1
Leishmania major hexokinase, putative 0.0773 1 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0013 0.0052 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.0432 0.0346
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0429 0.0379
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0013 0.0052 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.0052 0.0051
Loa Loa (eye worm) hexokinase 0.0773 1 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0013 0.0052 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.1156 0.111
Schistosoma mansoni cpg binding protein 0.0031 0.0284 0.0233
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0263 0.0261
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0013 0.0052 0.5
Treponema pallidum hexokinase (hxk) 0.0773 1 0.5
Brugia malayi Cytochrome P450 family protein 0.0013 0.0052 0.0052
Trypanosoma brucei hexokinase 0.0773 1 1
Brugia malayi Cytochrome P450 family protein 0.0023 0.0191 0.0191
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0013 0.0052 0.5
Brugia malayi CXXC zinc finger family protein 0.0029 0.0263 0.0263
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.0601 0.0552
Trypanosoma brucei hexokinase, putative 0.0773 1 1
Brugia malayi hypothetical protein 0.0042 0.0429 0.0429
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0191 0.0189
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0432 0.0381
Mycobacterium leprae Conserved hypothetical protein 0.0013 0.0052 0.5
Onchocerca volvulus 0.0773 1 1
Loa Loa (eye worm) hexokinase 0.0239 0.3014 0.3013
Echinococcus granulosus hexokinase 0.0773 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0191 0.0139
Onchocerca volvulus 0.0773 1 1
Plasmodium falciparum hexokinase 0.0773 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.1156 0.111
Brugia malayi Hexokinase family protein 0.0773 1 1
Echinococcus granulosus hexokinase 0.0773 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0432 1
Echinococcus granulosus cpg binding protein 0.0031 0.0284 0.0283
Trypanosoma brucei glycosyl hydrolase-like protein 0.0016 0.0088 0.0036
Trichomonas vaginalis maltase-glucoamylase, putative 0.0042 0.0432 1
Brugia malayi Hexokinase family protein 0.0485 0.6231 0.6231
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0013 0.0052 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0432 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0188 0.2351 0.2349
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0191 0.0189
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0429 0.0428
Brugia malayi Glycosyl hydrolases family 31 protein 0.0016 0.0088 0.0088
Schistosoma mansoni alpha glucosidase 0.0042 0.0432 0.0381
Brugia malayi cytochrome P450 0.0013 0.0052 0.0052
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0097 0.1156 0.1156
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.0432 1
Entamoeba histolytica hexokinase 1 0.0773 1 1
Onchocerca volvulus 0.0029 0.0263 0.0176
Onchocerca volvulus 0.0485 0.6231 0.6197
Loa Loa (eye worm) cytochrome P450 0.0013 0.0052 0.0051
Entamoeba histolytica hypothetical protein 0.0042 0.0429 0.0344
Echinococcus granulosus dnaJ subfamily B 0.0412 0.527 0.5269
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.0687 0.0638
Echinococcus granulosus hexokinase type 2 0.0773 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0097 0.1156 0.1155
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0432 0.0381
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0013 0.0052 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0188 0.2351 0.2349
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0013 0.0052 0.5
Trypanosoma cruzi hexokinase, putative 0.0773 1 1
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0016 0.0088 0.0036

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 36 nM Inhibition of human 17,20 lyase activity ChEMBL. 21429754
IC50 (binding) = 53 nM Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes ChEMBL. 21429754
IC50 (ADMET) > 10000 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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