Detailed information for compound 1813573

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 247.311 | Formula: C14H18FN3
  • H donors: 0 H acceptors: 2 LogP: 3.76 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC[C@@H](c1ccc(cc1)F)CCn1ncnc1
  • InChi: 1S/C14H18FN3/c1-2-3-12(8-9-18-11-16-10-17-18)13-4-6-14(15)7-5-13/h4-7,10-12H,2-3,8-9H2,1H3/t12-/m1/s1
  • InChiKey: GEISEJBCEGCTFL-GFCCVEGCSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Penicillium digitatum Cytochrome P450 14alpha-demethylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei Lanosterol 14-alpha demethylase Get druggable targets OG5_129288 All targets in OG5_129288
Trypanosoma cruzi Lanosterol 14-alpha demethylase Get druggable targets OG5_129288 All targets in OG5_129288
Candida albicans cytochrome P450 lanosterol 14-alpha -demethylase Get druggable targets OG5_129288 All targets in OG5_129288
Trypanosoma congolense Lanosterol 14-alpha demethylase Get druggable targets OG5_129288 All targets in OG5_129288
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 Get druggable targets OG5_129288 All targets in OG5_129288
Leishmania braziliensis lanosterol 14-alpha-demethylase, putative Get druggable targets OG5_129288 All targets in OG5_129288
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) Get druggable targets OG5_129288 All targets in OG5_129288
Leishmania infantum lanosterol 14-alpha-demethylase, putative Get druggable targets OG5_129288 All targets in OG5_129288
Candida albicans cytochrome P450 lanosterol 14-alpha -demethylase Get druggable targets OG5_129288 All targets in OG5_129288
Leishmania donovani Lanosterol 14-alpha demethylase Get druggable targets OG5_129288 All targets in OG5_129288
Leishmania major lanosterol 14-alpha-demethylase, putative Get druggable targets OG5_129288 All targets in OG5_129288
Leishmania mexicana lanosterol 14-alpha-demethylase, putative Get druggable targets OG5_129288 All targets in OG5_129288
Trypanosoma cruzi Lanosterol 14-alpha demethylase Get druggable targets OG5_129288 All targets in OG5_129288
Trypanosoma brucei gambiense lanosterol 14-alpha-demethylase,cytochrome P450 51A1, putative Get druggable targets OG5_129288 All targets in OG5_129288

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 14alpha-demethylase   516 aa 520 aa 17.1 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 14alpha-demethylase   516 aa 481 aa 25.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica tyrosine kinase, putative 0.0066 0 0.5
Plasmodium vivax tyrosine kinase-like protein, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Giardia lamblia Protein 21.1 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Entamoeba histolytica tyrosine- protein kinase 2, putative 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica tyrosine kinase, putative 0.0066 0 0.5
Entamoeba histolytica protein tyrosine kinase domain-containing protein 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Plasmodium falciparum tyrosine kinase-like protein 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica tyrosine kinase, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica ankyrin repeat protein 0.0066 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0168 0.8704 0.8704
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica protein tyrosine kinase domain-containing protein 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0168 0.8704 0.8704
Entamoeba histolytica hypothetical protein 0.0066 0 0.5
Trichomonas vaginalis TK family protein kinase 0.0066 0 0.5
Entamoeba histolytica cysteine surface protein, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0168 0.8704 0.8704
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Entamoeba histolytica serine/threonine kinase, putative 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Entamoeba histolytica serine/threonine kinase, putative 0.0066 0 0.5
Plasmodium vivax tyrosine kinase-like protein, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica serine/threonine kinase, putative 0.0066 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Entamoeba histolytica hypothetical protein 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica protein tyrosine kinase domain-containing protein 0.0066 0 0.5
Entamoeba histolytica leucine-rich repeat domain-containing protein 0.0066 0 0.5
Entamoeba histolytica hypothetical protein 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis serine-threonine protein kinase, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica protein tyrosine kinase domain-containing protein 0.0066 0 0.5
Plasmodium vivax protein kinase, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica tyrosine kinase, putative 0.0066 0 0.5
Entamoeba histolytica protein tyrosine kinase domain-containing protein 0.0066 0 0.5
Entamoeba histolytica hypothetical protein 0.0066 0 0.5
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0168 0.8704 1
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Toxoplasma gondii protein kinase 0.0066 0 0.5
Toxoplasma gondii protein kinase domain-containing protein 0.0066 0 0.5
Entamoeba histolytica tyrosine kinase, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica tyrosine kinase, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0066 0 0.5
Entamoeba histolytica hypothetical protein 0.0066 0 0.5
Entamoeba histolytica protein tyrosine kinase domain-containing protein 0.0066 0 0.5
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0066 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica tyrosine kinase, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis protein kinase atn1, putative 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0168 0.8704 0.8704
Entamoeba histolytica protein tyrosine kinase domain-containing protein 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica protein tyrosine kinase domain-containing protein 0.0066 0 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0168 0.8704 0.8704
Trichomonas vaginalis STE family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica hypothetical protein 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0066 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0066 0 0.5
Echinococcus granulosus lysosomal protective protein 0.0168 0.8704 1
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Giardia lamblia Kinase, NEK 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica tyrosine kinase, putative 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Entamoeba histolytica hypothetical protein 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Entamoeba histolytica protein kinase with ankyrin repeats, putative 0.0066 0 0.5
Entamoeba histolytica receptor protein kinase, putative 0.0066 0 0.5
Entamoeba histolytica hypothetical protein 0.0066 0 0.5
Entamoeba histolytica serine/threonine kinase, putative 0.0066 0 0.5
Trichomonas vaginalis protein tyrosine kinase, putative 0.0066 0 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0183 1 1
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica tyrosin kinase, putative 0.0066 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Giardia lamblia Kinase, NEK 0.0066 0 0.5
Plasmodium falciparum protein kinase, putative 0.0066 0 0.5
Entamoeba histolytica protein tyrosine kinase domain-containing protein 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0183 1 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.0168 0.8704 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0183 1 1
Entamoeba histolytica tyrosin kinase, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0183 1 0.5
Entamoeba histolytica hypothetical protein 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Toxoplasma gondii calcium dependent protein kinase CDPK8 0.0066 0 0.5
Trichomonas vaginalis br serine/threonine-protein kinase, putative 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0168 0.8704 1
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica tyrosine kinase, putative 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Echinococcus multilocularis lysosomal protective protein 0.0168 0.8704 1
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Entamoeba histolytica tyrosine kinase, putative 0.0066 0 0.5
Plasmodium falciparum protein kinase, putative 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Entamoeba histolytica receptor protein kinase, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Entamoeba histolytica protein tyrosine kinase domain-containing protein 0.0066 0 0.5
Entamoeba histolytica tyrosine kinase, putative 0.0066 0 0.5
Trichomonas vaginalis serine/threonine-protein kinase wnk, putative 0.0066 0 0.5
Entamoeba histolytica serine/threonine kinase, putative 0.0066 0 0.5
Entamoeba histolytica protein tyrosine kinase domain-containing protein 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Plasmodium falciparum protein kinase, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0168 0.8704 0.8704
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica hypothetical protein 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Entamoeba histolytica serine/threonine kinase, putative 0.0066 0 0.5
Entamoeba histolytica protein tyrosine kinase domain-containing protein 0.0066 0 0.5
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0168 0.8704 1
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0168 0.8704 0.8704
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica tyrosine kinase, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0168 0.8704 0.8704
Toxoplasma gondii Tyrosine kinase-like (TKL) protein 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Toxoplasma gondii STE kinase 0.0066 0 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0183 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0151 0.7291 0.8376
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0151 0.7291 0.8376
Entamoeba histolytica tyrosine kinase, putative 0.0066 0 0.5
Entamoeba histolytica tyrosine kinase, putative 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Entamoeba histolytica tyrosine kinase, putative 0.0066 0 0.5
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0168 0.8704 1
Toxoplasma gondii Tyrosine kinase-like (TKL) protein 0.0066 0 0.5
Entamoeba histolytica tyrosin kinase, putative 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica protein tyrosine kinase domain-containing protein 0.0066 0 0.5
Entamoeba histolytica tyrosin kinase, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Giardia lamblia Kinase 0.0066 0 0.5
Entamoeba histolytica protein kinase, putative 0.0066 0 0.5
Entamoeba histolytica tyrosine kinase, putative 0.0066 0 0.5
Plasmodium falciparum tyrosine kinase-like protein 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Entamoeba histolytica ankyrin repeat protein 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica hypothetical protein 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0066 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0066 0 0.5
Entamoeba histolytica tyrosine kinase, putative 0.0066 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells assessed as absorption spectral changes with maximum at 420-430 nm and trough at 385-400 nm (type II) by binding spectrum method ChEMBL. 19572650
Kd (binding) = 0.25 uM Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method ChEMBL. 19572650

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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