Detailed information for compound 954433

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.373 | Formula: C17H14F3N3S
  • H donors: 1 H acceptors: 2 LogP: 3.83 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1ccc(cc1)SCC(c1c[nH]cn1)c1ccncc1)(F)F
  • InChi: 1S/C17H14F3N3S/c18-17(19,20)13-1-3-14(4-2-13)24-10-15(16-9-22-11-23-16)12-5-7-21-8-6-12/h1-9,11,15H,10H2,(H,22,23)
  • InChiKey: YXEZVHWJNRFKSI-UHFFFAOYSA-N  

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 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens histamine receptor H3 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens histamine receptor H2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL References
Homo sapiens histamine receptor H1 Starlite/ChEMBL References
Homo sapiens histamine receptor H4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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_126582 All targets in OG5_126582
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
Leishmania infantum cytochrome p450-like 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 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 similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Loa Loa (eye worm) CYP4Cod1 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
Loa Loa (eye worm) hypothetical 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 donovani 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
Loa Loa (eye worm) cytochrome P450 family protein 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
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Trypanosoma cruzi cytochrome P450, putative 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
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_126582 All targets in OG5_126582
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi hypothetical protein histamine receptor H2 397 aa 333 aa 23.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0054 0.0385 0.0385
Loa Loa (eye worm) hypothetical protein 0.0054 0.0385 0.0385
Loa Loa (eye worm) hypothetical protein 0.0093 0.0962 0.0962
Loa Loa (eye worm) hypothetical protein 0.0702 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0517 0.7251 0.9012
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0054 0.0385 0.0478
Brugia malayi metabotropic glutamate receptor type 2 0.0278 0.3711 0.4613
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0146 0.1757 0.1757
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0093 0.0962 0.1196
Brugia malayi Guanylyl cyclase protein 23 0.0054 0.0385 0.0478
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0478 0.6673 0.654
Loa Loa (eye worm) hypothetical protein 0.0054 0.0385 0.0385
Schistosoma mansoni amine GPCR 0.0211 0.2724 0.2653
Loa Loa (eye worm) hypothetical protein 0.0054 0.0385 0.0385
Brugia malayi Cytochrome P450 family protein 0.004 0.0185 0.023
Leishmania major extracellular receptor, putative 0.0054 0.0385 1
Loa Loa (eye worm) RGC/RGC protein kinase 0.0054 0.0385 0.0385
Loa Loa (eye worm) hypothetical protein 0.0054 0.0385 0.0385
Loa Loa (eye worm) glutamate receptor 0.057 0.8046 0.8046
Trypanosoma cruzi extracellular receptor, putative 0.0054 0.0385 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0385 0.0385
Brugia malayi Receptor family ligand binding region containing protein 0.0054 0.0385 0.0478
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0649 0.9205 1
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0093 0.0962 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0702 1 1
Loa Loa (eye worm) glutamate receptor 0.0224 0.2916 0.2916
Echinococcus granulosus GPCR family 3 C terminal 0.0093 0.0962 0.0601
Schistosoma mansoni metabotropic glutamate receptor 0.0278 0.3711 0.3772
Trypanosoma brucei cytochrome P450, putative 0.0028 0 0.5
Entamoeba histolytica hypothetical protein 0.0054 0.0385 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0146 0.1757 0.1757
Schistosoma mansoni metabotropic glutamate receptor 0.0478 0.6673 0.713
Loa Loa (eye worm) RGC/RGC protein kinase 0.0054 0.0385 0.0385
Schistosoma mansoni hypothetical protein 0.0093 0.0962 0.0655
Brugia malayi hypothetical protein 0.0054 0.0385 0.0478
Loa Loa (eye worm) cytochrome P450 family protein 0.004 0.0185 0.0185
Echinococcus multilocularis GPCR, family 3, C terminal 0.0093 0.0962 0.0601
Brugia malayi Receptor family ligand binding region containing protein 0.0146 0.1757 0.2184
Onchocerca volvulus Poor gastrulation protein homolog 0.0093 0.0962 1
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0146 0.1757 0.1757
Brugia malayi Metabotropic glutamate receptor precursor. 0.057 0.8046 1
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0054 0.0385 0.0385
Loa Loa (eye worm) hypothetical protein 0.0054 0.0385 0.0385
Loa Loa (eye worm) RGC/RGC protein kinase 0.0054 0.0385 0.0385
Echinococcus granulosus metabotropic glutamate receptor 2 0.0478 0.6673 0.654

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 140 nM Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding ChEMBL. 20690643
IC50 (ADMET) = 0.055 uM Inhibition of CYP2C19 ChEMBL. 20690643
IC50 (ADMET) = 0.35 uM Inhibition of CYP3A4 ChEMBL. 20690643
IC50 (ADMET) = 4.3 uM Inhibition of CYP2D6 ChEMBL. 20690643
IC50 (ADMET) = 8.6 uM Inhibition of CYP1A2 ChEMBL. 20690643
Intrinsic activity (functional) = 57 % Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding relative to control ChEMBL. 20690643
Ki (binding) = 17 nM Binding affinity to human histamine H4 receptor ChEMBL. 20690643
Ki (binding) = 200 nM Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting ChEMBL. 20690643
Ki (binding) = 540 nM Binding affinity to human histamine H1 receptor ChEMBL. 20690643
Ki (binding) > 10000 nM Binding affinity to human histamine H2 receptor ChEMBL. 20690643

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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