Detailed information for compound 1790056

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.344 | Formula: C18H17F2N3
  • H donors: 1 H acceptors: 1 LogP: 3.91 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1ccc(cc1F)c1ccc(cc1)F)Cc1nc[nH]c1
  • InChi: 1S/C18H17F2N3/c1-2-23(11-16-10-21-12-22-16)18-8-5-14(9-17(18)20)13-3-6-15(19)7-4-13/h3-10,12H,2,11H2,1H3,(H,21,22)
  • InChiKey: PSJMEQMCCNLCBN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No 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
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
Trypanosoma congolense cytochrome P450, putative 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
Loa Loa (eye worm) CYP4Cod1 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
Leishmania donovani cytochrome p450-like protein 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
Leishmania mexicana cytochrome p450-like 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 brucei cytochrome P450, putative 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
Candida albicans cytochrome P450 556 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
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
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 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni alkaline phosphatase 0.0157 0.0749 0.0749
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.0269 0.5
Entamoeba histolytica hypothetical protein 0.0109 0.0269 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.0269 0.5
Entamoeba histolytica hypothetical protein 0.0109 0.0269 0.5
Echinococcus granulosus beta-adrenergic receptor kinase 0.0111 0.0295 0.003
Schistosoma mansoni regulator of G protein signaling 0.0109 0.0269 0.0269
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.0269 0.5
Schistosoma mansoni regulator of G protein signaling 0.0109 0.0269 0.0269
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0111 0.0295 0.0027
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0157 0.0749 0.0555
Echinococcus multilocularis alkaline phosphatase 0.0157 0.0749 0.0555
Schistosoma mansoni serine/threonine protein kinase 0.0111 0.0295 0.0295
Schistosoma mansoni regulator of G protein signaling 0.0109 0.0269 0.0269
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0157 0.0749 0.0555
Schistosoma mansoni serine/threonine protein kinase 0.0111 0.0295 0.0295
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0157 0.0749 0.0555
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.0269 0.5
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0109 0.0269 0.0269
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.0269 0.5
Entamoeba histolytica hypothetical protein 0.0109 0.0269 0.5
Echinococcus multilocularis G protein coupled receptor kinase 6 0.0981 0.8922 1
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.0269 0.5
Schistosoma mansoni axis inhibition protein axin 0.0109 0.0269 0.0269
Schistosoma mansoni z-protein (S1r protein) 0.0109 0.0269 0.0269
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0109 0.0269 0.0269
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0157 0.0749 0.0555
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0157 0.0749 0.0555
Echinococcus multilocularis beta adrenergic receptor kinase 0.0111 0.0295 0.003
Schistosoma mansoni axis inhibition protein axin 0.0109 0.0269 0.0269
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0981 0.8922 0.8892
Schistosoma mansoni regulator of G protein signaling 0.0109 0.0269 0.0269
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.109 1 1
Echinococcus granulosus alkaline phosphatase 0.0157 0.0749 0.0555
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0109 0.0269 0.0269
Echinococcus granulosus intestinal type alkaline phosphatase 0.0157 0.0749 0.0555
Schistosoma mansoni serine/threonine protein kinase 0.109 1 1
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0981 0.8922 0.8892
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0109 0.0269 0.5
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.0981 0.8922 1
Schistosoma mansoni regulator of G protein signaling 0.0109 0.0269 0.0269
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.0981 0.8922 0.8892
Schistosoma mansoni alkaline phosphatase 0.0157 0.0749 0.0749

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.0025 uM DNDI: Chagas in Vitro ChEMBL. No reference
IC50 (functional) = 0.0052 uM DNDI: Chagas in Vitro ChEMBL. No reference
IC50 (functional) = 0.0072 uM DNDI: Chagas in Vitro ChEMBL. No reference
IC50 (functional) = 0.0088 uM DNDI: Chagas in Vitro ChEMBL. No reference
IC50 (ADMET) = 4 uM DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone ChEMBL. No reference
IC90 (functional) = 0.0089 uM DNDI: Chagas in Vitro ChEMBL. No reference
IC90 (functional) = 0.011 uM DNDI: Chagas in Vitro ChEMBL. No reference
IC90 (functional) = 0.068 uM DNDI: Chagas in Vitro ChEMBL. No reference
IC90 (functional) = 0.07 uM DNDI: Chagas in Vitro ChEMBL. No reference
Inhibition (ADMET) = 39 % DNDI: Human CYP3A4 inhibition at 1 uM determined using 6b-hydroxylation of testosterone ChEMBL. No reference
Inhibition (ADMET) = 76.9 % DNDI: Human CYP3A4 inhibition at 10 uM determined using 6b-hydroxylation of testosterone ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi 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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