Detailed information for compound 1503571

Basic information

Technical information
  • TDR Targets ID: 1503571
  • Name: N-[5,6-di(pyridin-4-yl)pyrazin-2-yl]cycloprop anecarboxamide
  • MW: 317.345 | Formula: C18H15N5O
  • H donors: 1 H acceptors: 5 LogP: 0.93 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CC1)Nc1cnc(c(n1)c1ccncc1)c1ccncc1
  • InChi: 1S/C18H15N5O/c24-18(14-1-2-14)23-15-11-21-16(12-3-7-19-8-4-12)17(22-15)13-5-9-20-10-6-13/h3-11,14H,1-2H2,(H,22,23,24)
  • InChiKey: YAPJZGXRIHUBAY-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[5,6-bis(4-pyridyl)pyrazin-2-yl]cyclopropanecarboxamide
  • N-[5,6-bis(4-pyridyl)-2-pyrazinyl]cyclopropanecarboxamide

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 adenosine A2b receptor Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens adenosine A2a receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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 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 cytochrome P450 56 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 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
Leishmania donovani 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
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
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
Loa Loa (eye worm) hypothetical 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
Trypanosoma cruzi 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
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) 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 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
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
Trypanosoma cruzi cytochrome P450, putative 0.0019 1 0.5
Loa Loa (eye worm) CYP4Cod1 0.0019 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0019 1 0.5
Brugia malayi Cytochrome P450 family protein 0.0019 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0019 1 0.5
Trypanosoma brucei cytochrome P450, putative 0.0019 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 1 1
Leishmania major cytochrome p450-like protein 0.0019 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 1 uM Inhibition of CYP3A4 in human liver microsomes ChEMBL. 24900298
IC50 (ADMET) = 5 uM Inhibition of CYP2D6 in human liver microsomes ChEMBL. 24900298
IC50 (ADMET) > 25 uM Inhibition of CYP1A2 in human liver microsomes ChEMBL. 24900298
IC50 (ADMET) > 25 uM Inhibition of CYP2C9 in human liver microsomes ChEMBL. 24900298
Inhibition (binding) = 22 % Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells at 1 uM after 3 hrs by filtration binding assay ChEMBL. 24900298
Inhibition (binding) = 33 % Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells at 1 uM after 90 mins by filtration binding assay ChEMBL. 24900298
Ki (binding) = 32 nM Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay ChEMBL. 24900298
Ki (binding) = 312 nM Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells after 60 mins by scintillation proximity assay ChEMBL. 24900298
Papp (ADMET) = 22 10'-6 cm/s Apparent permeability from basolateral to apical side in human Caco2 cells at 12.5 uM ChEMBL. 24900298
Papp (ADMET) = 34 10'-6 cm/s Apparent permeability from apical to basolateral side in human Caco2 cells at 12.5 uM ChEMBL. 24900298

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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