Detailed information for compound 1733731

Basic information

Technical information
  • TDR Targets ID: 1733731
  • Name: N-[(2R)-3-(5-chloro-2-oxo-3H-1,3-benzoxazol-6 -yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl) propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3 -yl)piperidine-1-carboxamide
  • MW: 664.194 | Formula: C34H42ClN7O5
  • H donors: 3 H acceptors: 4 LogP: 3.36 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCC(CC1)N1Cc2ccccc2NC1=O)N[C@@H](C(=O)N1CCC(CC1)N1CCCCC1)Cc1cc2oc(=O)[nH]c2cc1Cl
  • InChi: 1S/C34H42ClN7O5/c35-26-20-28-30(47-34(46)38-28)19-23(26)18-29(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-22-6-2-3-7-27(22)36-33(42)45/h2-3,6-7,19-20,24-25,29H,1,4-5,8-18,21H2,(H,36,45)(H,37,44)(H,38,46)/t29-/m1/s1
  • InChiKey: RUIONSFUCOPZLD-GDLZYMKVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(1R)-1-[(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2-oxo-2-[4-(1-piperidyl)-1-piperidyl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
  • N-[(1R)-1-[(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2-oxo-2-[4-(1-piperidyl)-1-piperidinyl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-1-piperidinecarboxamide
  • N-[(1R)-1-[(5-chloro-2-keto-3H-1,3-benzoxazol-6-yl)methyl]-2-keto-2-(4-piperidino-1-piperidyl)ethyl]-4-(2-keto-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

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 calcitonin receptor-like Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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 major cytochrome p450-like 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
Loa Loa (eye worm) CYP4Cod1 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 congolense 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
Trypanosoma cruzi cytochrome P450, putative 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
Leishmania mexicana 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
Brugia malayi 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
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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c calcitonin receptor-like 461 aa 434 aa 28.6 %
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
Schistosoma mansoni tyrosine kinase 0.0022 0.0011 0.0022
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0348 0.116 0.2309
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.2851 1 0.5
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.2851 1 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0379 0.127 0.2529
Loa Loa (eye worm) hypothetical protein 0.0041 0.0078 0.0155
Schistosoma mansoni tyrosine kinase 0.0776 0.2671 0.5317
Trichomonas vaginalis AGC family protein kinase 0.0357 0.1192 0.5
Schistosoma mansoni tyrosine kinase 0.0766 0.2636 0.5246
Giardia lamblia Aurora kinase 0.0357 0.1192 0.5
Echinococcus multilocularis insulin receptor 0.0462 0.1564 0.3113
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0357 0.1192 0.5
Entamoeba histolytica protein kinase, putative 0.0357 0.1192 0.5
Echinococcus granulosus insulin receptor 0.0462 0.1564 0.3113
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0379 0.127 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0357 0.1192 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0006 0.0013
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0379 0.127 1
Schistosoma mansoni tyrosine kinase 0.0766 0.2636 0.5246
Echinococcus multilocularis epidermal growth factor receptor 0.0776 0.2671 0.5317
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0462 0.1564 0.3113
Brugia malayi serine/threonine kinase 12 0.0357 0.1192 0.2374
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0357 0.1192 0.2374
Echinococcus multilocularis roundabout 2 0.0033 0.0049 0.0098
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0021 0.0006 0.0013
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0078 0.0155
Brugia malayi Fibronectin type III domain containing protein 0.0021 0.0006 0.0013
Loa Loa (eye worm) hypothetical protein 0.006 0.0145 0.0289
Brugia malayi P38 map kinase family protein 2 0.0379 0.127 0.2529
Echinococcus multilocularis epidermal growth factor receptor 0.1442 0.5024 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0462 0.1564 0.3113
Loa Loa (eye worm) hypothetical protein 0.0021 0.0006 0.0013
Echinococcus granulosus twitchin 0.003 0.004 0.008
Echinococcus multilocularis 0.0446 0.1506 0.2999
Schistosoma mansoni nephrin 0.0026 0.0025 0.005
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.2851 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0031 0.0061
Loa Loa (eye worm) hypothetical protein 0.0033 0.0049 0.0098
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0145 0.0289
Echinococcus multilocularis mitogen activated protein kinase 14 0.0379 0.127 0.2529
Brugia malayi Immunoglobulin I-set domain containing protein 0.0348 0.116 0.2309
Brugia malayi Furin-like cysteine rich region family protein 0.1442 0.5024 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0006 0.0013
Schistosoma mansoni serine/threonine protein kinase 0.0357 0.1192 0.2374
Schistosoma mansoni cell adhesion molecule 0.0028 0.0031 0.0061
Schistosoma mansoni tyrosine kinase 0.0766 0.2636 0.5246
Echinococcus multilocularis aurora kinase A 0.0357 0.1192 0.2374
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0379 0.127 0.2529
Echinococcus granulosus epidermal growth factor receptor 0.1442 0.5024 1
Brugia malayi hypothetical protein 0.0021 0.0006 0.0013
Trichomonas vaginalis AGC family protein kinase 0.0357 0.1192 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0006 0.0013
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0379 0.127 1
Loa Loa (eye worm) AUR protein kinase 0.0357 0.1192 0.2374
Schistosoma mansoni tyrosine kinase 0.1442 0.5024 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0357 0.1192 0.2374
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0379 0.127 1
Echinococcus granulosus mitogen activated protein kinase 14 0.0379 0.127 0.2529
Loa Loa (eye worm) hypothetical protein 0.0033 0.0049 0.0098
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0021 0.0006 0.0013
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0776 0.2671 0.5317
Brugia malayi serine/threonine-protein kinase 6 0.0357 0.1192 0.2374
Echinococcus granulosus epidermal growth factor receptor 0.0776 0.2671 0.5317
Onchocerca volvulus Tyrosine kinase homolog 0.0325 0.1081 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0006 0.0013
Entamoeba histolytica protein kinase domain containing protein 0.0357 0.1192 0.5
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0021 0.0006 0.0013
Echinococcus granulosus mitogen activated protein kinase 11 0.0379 0.127 0.2529
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0357 0.1192 0.5
Brugia malayi serine/threonine protein kinase 6 0.0357 0.1192 0.2374
Schistosoma mansoni hypothetical protein 0.0041 0.0078 0.0155
Echinococcus multilocularis mitogen activated protein kinase 14 0.0379 0.127 0.2529
Loa Loa (eye worm) AUR protein kinase 0.0357 0.1192 0.2374
Echinococcus granulosus neuroglian 0.0026 0.0025 0.005
Schistosoma mansoni tyrosine kinase 0.0776 0.2671 0.5317
Entamoeba histolytica protein kinase , putative 0.0357 0.1192 0.5
Loa Loa (eye worm) AUR protein kinase 0.0357 0.1192 0.2374
Echinococcus multilocularis neuroglian 0.0026 0.0025 0.005
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0028 0.0031 0.0061
Trichomonas vaginalis AGC family protein kinase 0.0357 0.1192 0.5
Entamoeba histolytica protein kinase, putative 0.0357 0.1192 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0145 0.0289
Schistosoma mansoni vesicular amine transporter 0.0021 0.0006 0.0013
Echinococcus granulosus roundabout 2 0.0033 0.0049 0.0098
Echinococcus granulosus Immunoglobulin 0.0021 0.0006 0.0013
Loa Loa (eye worm) TK/EGFR protein kinase 0.1442 0.5024 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0006 0.0013
Echinococcus multilocularis mitogen activated protein kinase 11 0.0379 0.127 0.2529
Schistosoma mansoni tyrosine kinase 0.0462 0.1564 0.3113
Schistosoma mansoni tyrosine kinase 0.0462 0.1564 0.3113
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0357 0.1192 0.5
Echinococcus multilocularis Immunoglobulin 0.0021 0.0006 0.0013
Echinococcus granulosus aurora kinase A 0.0357 0.1192 0.2374
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0145 0.0289
Loa Loa (eye worm) TK/INSR protein kinase 0.0462 0.1564 0.3113
Echinococcus multilocularis Immunoglobulin 0.0021 0.0006 0.0013
Trichomonas vaginalis AGC family protein kinase 0.0357 0.1192 0.5
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0523 0.1779 1
Treponema pallidum licC protein (licC) 0.0523 0.1779 0.5
Brugia malayi Protein kinase domain containing protein 0.0462 0.1564 0.3113
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0357 0.1192 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.0006 0.0013
Echinococcus granulosus defective proboscis extension response 0.0021 0.0006 0.0013
Schistosoma mansoni protein kinase 0.0357 0.1192 0.2374

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 5 uM Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate ChEMBL. 23402880
IC50 (ADMET) > 40 uM Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate ChEMBL. 23402880
Inhibition (binding) Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CCRP-induced cAMP production ChEMBL. 23402880
Ki (binding) = 0.28 nM Binding affinity to CGRP receptor (unknown origin) ChEMBL. 23402880

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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