Detailed information for compound 926507

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.408 | Formula: C22H20F3N3O2
  • H donors: 2 H acceptors: 2 LogP: 3.81 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCC1(CF)C[C@@H](NC(=O)Nc2cccc3c2cc(C)nc3)c2c(O1)ccc(c2)F
  • InChi: 1S/C22H20F3N3O2/c1-13-7-16-14(10-26-13)3-2-4-18(16)27-21(29)28-19-9-22(11-23,12-24)30-20-6-5-15(25)8-17(19)20/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/m1/s1
  • InChiKey: QTLBTSMPTYIABU-LJQANCHMSA-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 transient receptor potential cation channel, subfamily V, member 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Leishmania mexicana 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
Leishmania major 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
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
Loa Loa (eye worm) 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
Leishmania donovani cytochrome p450-like 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
Leishmania infantum 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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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
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 braziliensis 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
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
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
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0004 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0004 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0015 1 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0004 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0004 0 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0004 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0015 1 1
Leishmania major cytochrome p450-like protein 0.0015 1 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0004 0 0.5
Mycobacterium leprae putative cytochrome p450 0.0004 0 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0004 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0004 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.5961 0.5961
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0004 0 0.5
Schistosoma mansoni cytochrome P450 0.0004 0 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0004 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0004 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0004 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0004 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0015 1 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0004 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 1 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0004 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0004 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0004 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 1 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0004 0 0.5
Schistosoma mansoni hypothetical protein 0.0004 0 0.5
Loa Loa (eye worm) CYP4Cod1 0.0015 1 1
Echinococcus multilocularis 0.0004 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0004 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0015 1 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0004 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0004 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 1 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0004 0 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 70 microL/min/mg Intrinsic clearance in human liver microsomes ChEMBL. 25100568
IC50 (binding) = 17 nM Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay ChEMBL. 25100568
IC50 (ADMET) = 15 uM Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs ChEMBL. 25100568
IC50 (ADMET) = 20 uM Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs ChEMBL. 25100568
Inhibition (binding) = 86 % Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as ph 5.0-induced calcium flux at 30 uM by FLIPR assay ChEMBL. 25100568

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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