Detailed information for compound 1762902

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.484 | Formula: C22H28N4O
  • H donors: 0 H acceptors: 3 LogP: 3.31 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ncccc1N1CCN([C@@H](C1)C)C(=O)C12CC3CC(C2)CC(C1)C3
  • InChi: 1S/C22H28N4O/c1-15-14-25(20-3-2-4-24-19(20)13-23)5-6-26(15)21(27)22-10-16-7-17(11-22)9-18(8-16)12-22/h2-4,15-18H,5-12,14H2,1H3/t15-,16?,17?,18?,22?/m1/s1
  • InChiKey: NRWYEXCPHKZKIR-NOCBQHASSA-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
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens glutamate receptor, metabotropic 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Rattus norvegicus Metabotropic glutamate receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Trypanosoma brucei cytochrome P450, putative 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
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) Get druggable targets OG5_127095 All targets in OG5_127095
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
Schistosoma japonicum Metabotropic glutamate receptor precursor, putative Get druggable targets OG5_127095 All targets in OG5_127095
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni metabotropic glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
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 infantum 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 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
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi Metabotropic glutamate receptor precursor. Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi Cytochrome P450 family 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
Schistosoma japonicum ko:K04606 glutamate receptor, metabotropic 3, putative Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative Get druggable targets OG5_127095 All targets in OG5_127095
Leishmania donovani 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
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095
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
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095

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 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0025 0.0587 0.0587
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0089 0.686 0.8831
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0025 0.0587 0.0587
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0111 0.9092 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.012 1 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0098 0.7768 1
Loa Loa (eye worm) glutamate receptor 0.0038 0.191 0.191
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0019 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0019 0 0.5
Leishmania major cytochrome p450-like protein 0.0019 0 0.5
Brugia malayi Receptor family ligand binding region containing protein 0.0025 0.0587 0.0755
Trypanosoma cruzi cytochrome P450, putative 0.0019 0 0.5
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0025 0.0587 0.0587
Schistosoma mansoni metabotropic glutamate receptor 0.0082 0.6201 0.5392
Brugia malayi metabotropic glutamate receptor type 2 0.0048 0.2818 0.3628
Loa Loa (eye worm) glutamate receptor 0.0098 0.7768 0.7768
Trypanosoma cruzi cytochrome P450, putative 0.0019 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Negative allosteric modulation of mGluR6 (unknown origin) at 10 uM by cell based assay ChEMBL. 23727046
Activity (binding) Negative allosteric modulation of mGluR5 (unknown origin) at 10 uM by cell based assay ChEMBL. 23727046
Activity (binding) Negative allosteric modulation of mGluR8 (unknown origin) at 10 uM by cell based assay ChEMBL. 23727046
Activity (binding) Negative allosteric modulation of mGluR4 (unknown origin) at 10 uM by cell based assay ChEMBL. 23727046
Activity (binding) Negative allosteric modulation of mGluR7 (unknown origin) at 10 uM by cell based assay ChEMBL. 23727046
Activity (binding) Negative allosteric modulation of mGluR3 (unknown origin) at 10 uM by cell based assay ChEMBL. 23727046
Activity (binding) Negative allosteric modulation of mGluR2 (unknown origin) at 10 uM by cell based assay ChEMBL. 23727046
IC50 (binding) = 7.01 Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization ChEMBL. 23727046
IC50 (binding) = 99 nM Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization ChEMBL. 23727046
IC50 (binding) = 99 nM Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins ChEMBL. 23932792
IC50 (binding) > 10000 nM Negative allosteric modulation of rat mGlu1 receptor ChEMBL. 23932792
IC50 (ADMET) = 7 uM Inhibition of CYP3A4 in human liver microsomes in presence of NADPH ChEMBL. 23932792
IC50 (ADMET) = 12.4 uM Inhibition of CYP2D6 in human liver microsomes in presence of NADPH ChEMBL. 23932792
IC50 (ADMET) > 30 uM Inhibition of CYP1A2 in human liver microsomes in presence of NADPH ChEMBL. 23932792
IC50 (ADMET) > 30 uM Inhibition of CYP2C9 in human liver microsomes in presence of NADPH ChEMBL. 23932792
Inhibition (binding) = 2.8 % Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization at 30 uM relative to glutamate ChEMBL. 23727046
Inhibition (binding) < 41 % Binding affinity to sigma1 receptor (unknown origin) at 10 uM by radioligand binding assay ChEMBL. 23727046
Inhibition (binding) < 41 % Binding affinity to adenosine A1 receptor (unknown origin) at 10 uM by radioligand binding assay ChEMBL. 23727046

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

2 literature references were collected for this gene.

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