Detailed information for compound 1490156

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.444 | Formula: C24H21F3N4O2
  • H donors: 1 H acceptors: 3 LogP: 3.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC(=Cc2cccc(c2)Oc2ccc(cn2)C(F)(F)F)CC1)Nc1cccnc1
  • InChi: 1S/C24H21F3N4O2/c25-24(26,27)19-6-7-22(29-15-19)33-21-5-1-3-18(14-21)13-17-8-11-31(12-9-17)23(32)30-20-4-2-10-28-16-20/h1-7,10,13-16H,8-9,11-12H2,(H,30,32)
  • InChiKey: LPTGBERPUYIOJQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum 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
Trypanosoma brucei 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
Loa Loa (eye worm) hypothetical 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 cytochrome P450 556 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 56 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
Trypanosoma brucei gambiense cytochrome P450, putative 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
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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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 braziliensis cytochrome p450-like 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
Trypanosoma cruzi cytochrome P450, putative 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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
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
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.9845 1
Echinococcus multilocularis tar DNA binding protein 0.0068 0.5155 0.5155
Loa Loa (eye worm) TAR-binding protein 0.0068 0.5155 0.5236
Echinococcus granulosus tar DNA binding protein 0.0068 0.5155 0.5155
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.9845 0.5
Entamoeba histolytica serine/threonine protein kinase, putative 0.0102 0.9845 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0103 1 1
Giardia lamblia Kinase, PLK 0.0102 0.9845 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0038 0.0925 0.0925
Onchocerca volvulus Serine\/threonine kinase homolog 0.0102 0.9845 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.312 0.312
Schistosoma mansoni tar DNA-binding protein 0.0068 0.5155 0.5236
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0925 0.0939
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0102 0.9845 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.0925 0.0939
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.312 0.3169
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.9845 1
Brugia malayi jmjC domain containing protein 0.0038 0.0925 0.0925
Echinococcus granulosus lysine specific demethylase 5A 0.0038 0.0925 0.0925
Brugia malayi RNA binding protein 0.0068 0.5155 0.5155
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.9845 0.5
Echinococcus granulosus jumonji domain containing protein 0.0044 0.1721 0.1721
Schistosoma mansoni tar DNA-binding protein 0.0068 0.5155 0.5236
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0102 0.9845 0.9845
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0925 0.0939
Schistosoma mansoni hypothetical protein 0.0037 0.0742 0.0754
Brugia malayi serine/threonine-protein kinase plk-2 0.0102 0.9845 0.9845
Brugia malayi TAR-binding protein 0.0068 0.5155 0.5155
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.9845 1
Loa Loa (eye worm) RNA binding protein 0.0068 0.5155 0.5236
Loa Loa (eye worm) hypothetical protein 0.0054 0.314 0.3189
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.9845 1
Trypanosoma brucei polo-like protein kinase 0.0102 0.9845 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.312 0.3169
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0103 1 1
Plasmodium falciparum phd finger protein, putative 0.0032 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.9845 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.5155 0.5236
Toxoplasma gondii PHD-finger domain-containing protein 0.0032 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.312 0.312
Schistosoma mansoni jumonji domain containing protein 0.0082 0.7041 0.7152
Loa Loa (eye worm) hypothetical protein 0.0037 0.0742 0.0754
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0102 0.9845 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0102 0.9845 0.9845
Schistosoma mansoni tar DNA-binding protein 0.0068 0.5155 0.5236
Toxoplasma gondii PHD-finger domain-containing protein 0.0032 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.9845 1
Plasmodium vivax hypothetical protein, conserved 0.0032 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 0.5155 0.5236
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.9845 1
Echinococcus multilocularis jumonji domain containing protein 0.0044 0.1721 0.1721
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.5155 0.5236
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.9845 1
Schistosoma mansoni kinase 0.0052 0.2842 0.2887
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0742 0.0742
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.5155 0.5155
Loa Loa (eye worm) jmjC domain-containing protein 0.0065 0.468 0.4754

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 0.8 uM Inhibition of CYP3A4 uisng testosterone substrate ChEMBL. 21666860
IC50 (ADMET) = 1.4 uM Inhibition of CYP2D6 ChEMBL. 21666860
IC50 (ADMET) = 4.3 uM Inhibition of CYP3A4 uisng midazolam substrate ChEMBL. 21666860
Ratio (binding) = 15100 /M/s Irreversible inhibition of His-tagged rat FAAH N-terminal transmembrane-deleted truncated form expressed in Escherichia coli assessed as ratio of Kinact to Ki by GDH-coupled FAAH assay ChEMBL. 21666860
Ratio (binding) = 21600 /M/s Irreversible inhibition of His-tagged human FAAH N-terminal transmembrane-deleted truncated form expressed in Escherichia coli assessed as ratio of Kinact to Ki by GDH-coupled FAAH assay ChEMBL. 21666860

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.