Detailed information for compound 83529

Basic information

Technical information
  • TDR Targets ID: 83529
  • Name: 11-oxo-2-propan-2-yl-N-(4-pyrimidin-5-ylbutyl )pyrido[2,1-b]quinazoline-8-carboxamide
  • MW: 415.488 | Formula: C24H25N5O2
  • H donors: 1 H acceptors: 4 LogP: 2.61 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2n(c1)c(=O)c1c(n2)ccc(c1)C(C)C)NCCCCc1cncnc1
  • InChi: 1S/C24H25N5O2/c1-16(2)18-6-8-21-20(11-18)24(31)29-14-19(7-9-22(29)28-21)23(30)27-10-4-3-5-17-12-25-15-26-13-17/h6-9,11-16H,3-5,10H2,1-2H3,(H,27,30)
  • InChiKey: RUAOGLCGDIBHJR-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-isopropyl-11-oxo-N-(4-pyrimidin-5-ylbutyl)pyrido[2,1-b]quinazoline-8-carboxamide
  • 2-isopropyl-11-oxo-N-[4-(5-pyrimidinyl)butyl]-8-pyrido[2,1-b]quinazolinecarboxamide
  • 2-isopropyl-11-keto-N-[4-(5-pyrimidyl)butyl]pyrido[2,1-b]quinazoline-8-carboxamide
  • 11-oxo-2-propan-2-yl-N-(4-pyrimidin-5-ylbutyl)pyrido[6,1-b]quinazoline-8-carboxamide
  • 2-isopropyl-11-oxo-N-(4-pyrimidin-5-ylbutyl)pyrido[6,1-b]quinazoline-8-carboxamide
  • 2-isopropyl-11-oxo-N-[4-(5-pyrimidinyl)butyl]-8-pyrido[6,1-b]quinazolinecarboxamide
  • 2-isopropyl-11-keto-N-(4-pyrimidin-5-ylbutyl)pyrido[6,1-b]quinazoline-8-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thromboxane A synthase 1 (platelet) Starlite/ChEMBL References
Homo sapiens platelet-activating factor receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei cytochrome P450, putative thromboxane A synthase 1 (platelet) 534 aa 498 aa 21.5 %
Echinococcus granulosus g-protein coupled receptor platelet-activating factor receptor 342 aa 302 aa 22.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii tRNA ligases class I (M) protein 0.0025 0.043 0.064
Loa Loa (eye worm) bifunctional aminoacyl-tRNA synthetase 0.0053 0.2207 0.2065
Loa Loa (eye worm) glutathione reductase 0.0065 0.2996 0.2983
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0158 0.9033 1
Schistosoma mansoni glycyl-tRNA synthetase 0.0053 0.2207 0.2224
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0025 0.043 1
Plasmodium vivax glutathione reductase, putative 0.0065 0.2996 1
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0025 0.043 1
Trichomonas vaginalis mercuric reductase, putative 0.0022 0.0254 0.5916
Chlamydia trachomatis leucine--tRNA ligase 0.0025 0.043 0.02
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0025 0.043 0.064
Schistosoma mansoni leucyl-tRNA synthetase 0.0025 0.043 0.02
Plasmodium vivax thioredoxin reductase, putative 0.0065 0.2996 1
Giardia lamblia Leucyl-tRNA synthetase 0.0025 0.043 1
Plasmodium falciparum methionine--tRNA ligase 0.0025 0.043 0.064
Loa Loa (eye worm) glycyl-tRNA synthetase 0.0053 0.2207 0.2065
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0025 0.043 0.064
Echinococcus granulosus thioredoxin glutathione reductase 0.0065 0.2996 0.3123
Plasmodium falciparum methionine--tRNA ligase, putative 0.0025 0.043 0.064
Plasmodium falciparum thioredoxin reductase 0.0065 0.2996 1
Wolbachia endosymbiont of Brugia malayi leucyl-tRNA synthetase 0.0025 0.043 1
Brugia malayi Thioredoxin reductase 0.0065 0.2996 0.2813
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.0053 0.2207 0.2003
Echinococcus multilocularis leucyl tRNA synthetase 0.0025 0.043 0.02
Trypanosoma cruzi trypanothione reductase, putative 0.0065 0.2996 1
Leishmania major leucyl-tRNA synthetase, putative 0.0025 0.043 0.064
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0065 0.2996 1
Leishmania major methionyl-tRNA synthetase, putative 0.0025 0.043 0.064
Trypanosoma brucei trypanothione reductase 0.0065 0.2996 1
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0158 0.9033 1
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0025 0.043 1
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0025 0.043 0.064
Echinococcus multilocularis glycyl tRNA synthetase 0.0053 0.2207 0.2224
Echinococcus multilocularis thioredoxin glutathione reductase 0.0065 0.2996 0.3123
Brugia malayi methionyl-tRNA synthetase 0.0025 0.043 0.018
Leishmania major trypanothione reductase 0.0065 0.2996 1
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0025 0.043 1
Mycobacterium ulcerans leucyl-tRNA synthetase 0.0025 0.043 1
Echinococcus granulosus methionine tRNA synthetase 0.0025 0.043 0.02
Echinococcus granulosus glycyl tRNA synthetase 0.0053 0.2207 0.2224
Echinococcus multilocularis methionine tRNA synthetase 0.0025 0.043 0.02
Chlamydia trachomatis methionine--tRNA ligase 0.0158 0.9033 1
Giardia lamblia Methionyl-tRNA synthetase 0.0025 0.043 1
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0173 1 0.5
Toxoplasma gondii methionyl-tRNA synthetase 0.004 0.1397 0.4166
Plasmodium vivax hypothetical protein, conserved 0.0025 0.043 0.064
Plasmodium vivax methionine--tRNA ligase, putative 0.0025 0.043 0.064
Loa Loa (eye worm) hypothetical protein 0.0158 0.9033 1
Schistosoma mansoni methionine-tRNA synthetase 0.0158 0.9033 1
Treponema pallidum methionyl-tRNA synthetase 0.0173 1 1
Schistosoma mansoni methionine-tRNA synthetase 0.0025 0.043 0.02
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 0.0148 0.8371 0.923
Brugia malayi glycyl-tRNA synthetase 0.0053 0.2207 0.2003
Treponema pallidum leucyl-tRNA synthetase 0.0025 0.043 0.018
Plasmodium vivax methionine--tRNA ligase, putative 0.0025 0.043 0.064
Plasmodium falciparum glutathione reductase 0.0065 0.2996 1
Trichomonas vaginalis glutathione reductase, putative 0.0022 0.0254 0.5916
Brugia malayi glutathione reductase 0.0065 0.2996 0.2813
Toxoplasma gondii thioredoxin reductase 0.0065 0.2996 1
Loa Loa (eye worm) thioredoxin reductase 0.0065 0.2996 0.2983
Brugia malayi protein ZK524.3 0.0025 0.043 0.018

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.2 uM Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets ChEMBL. 2879917
IC50 (binding) = 0.2 uM Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets ChEMBL. 2879917
IC50 (binding) = 0.45 uM Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]-PAF as radioligand ChEMBL. 3339617
IC50 (binding) = 0.45 uM Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]-PAF as radioligand ChEMBL. 3339617
IC50 (functional) = 5 uM Evaluated for inhibition of slow reacting substance of anaphylaxis (SRS-A) induced contractions in guinea pig ileum strips ChEMBL. 2879917

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.