Detailed information for compound 1297619

Basic information

Technical information
  • TDR Targets ID: 1297619
  • Name: N-[2-(cyclopentylamino)-2-oxoethyl]-4,7-dimet hyl-2-oxo-N-(phenylmethyl)-3H-pyrido[2,1-b]py rimidine-4-carboxamide
  • MW: 434.531 | Formula: C25H30N4O3
  • H donors: 1 H acceptors: 3 LogP: 1.73 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(C(=O)C1(C)CC(=O)N=c2n1cc(C)cc2)Cc1ccccc1)NC1CCCC1
  • InChi: 1S/C25H30N4O3/c1-18-12-13-21-27-22(30)14-25(2,29(21)15-18)24(32)28(16-19-8-4-3-5-9-19)17-23(31)26-20-10-6-7-11-20/h3-5,8-9,12-13,15,20H,6-7,10-11,14,16-17H2,1-2H3,(H,26,31)
  • InChiKey: RDLLMKCOVQMCLA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-(cyclopentylamino)-2-oxo-ethyl]-4,7-dimethyl-2-oxo-N-(phenylmethyl)-3H-pyrido[2,1-b]pyrimidine-4-carboxamide
  • N-(benzyl)-N-[2-(cyclopentylamino)-2-keto-ethyl]-2-keto-4,7-dimethyl-3H-pyrido[2,1-b]pyrimidine-4-carboxamide
  • ASN 06869000

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus peptidase Clp S14 family 0.0055 0.0669 0.1108
Loa Loa (eye worm) hypothetical protein 0.0043 0.0166 0.0463
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.127 0.3543
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0166 0.0166
Onchocerca volvulus 0.0043 0.0166 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0085 0.1892 0.5
Echinococcus multilocularis geminin 0.0183 0.6035 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0196 0.0325
Echinococcus multilocularis peptidase Clp (S14 family) 0.0055 0.0669 0.1108
Loa Loa (eye worm) TAR-binding protein 0.0125 0.3585 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0166 0.0463
Mycobacterium tuberculosis Conserved protein 0.0043 0.0166 0.0166
Mycobacterium tuberculosis Conserved protein 0.0043 0.0166 0.0166
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0166 0.0166
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0196 0.0325
Brugia malayi beta-lactamase 0.0043 0.0166 0.0463
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0166 0.0166
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0055 0.0669 0.0669
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0166 0.1362
Echinococcus granulosus tar DNA binding protein 0.0125 0.3585 0.5941
Mycobacterium ulcerans beta-lactamase 0.0043 0.0166 0.0878
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0069 0.1219 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0085 0.1892 0.3135
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3585 0.5941
Giardia lamblia DINP protein human, muc B family 0.004 0 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0085 0.1892 0.3135
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0085 0.1892 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0196 0.0325
Loa Loa (eye worm) hypothetical protein 0.0043 0.0166 0.0463
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0055 0.0669 0.0669
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0069 0.1219 0.3401
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0196 0.0325
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0085 0.1892 1
Schistosoma mansoni hypothetical protein 0.0183 0.6035 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0085 0.1892 0.5
Brugia malayi TAR-binding protein 0.0125 0.3585 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.2626 0.7325
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.1219 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0166 0.1362
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0166 0.0166
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.1219 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3585 0.5941
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0069 0.1219 0.3401
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0069 0.1219 0.202
Brugia malayi RNA binding protein 0.0125 0.3585 1
Trichomonas vaginalis esterase, putative 0.0043 0.0166 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0166 0.0463
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0166 0.0275
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.2626 0.7325
Mycobacterium tuberculosis Conserved protein 0.0043 0.0166 0.0166
Loa Loa (eye worm) hypothetical protein 0.0043 0.0166 0.0463
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0085 0.1892 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0166 0.0275
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0085 0.1892 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0166 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0196 0.0325
Onchocerca volvulus 0.0043 0.0166 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.2626 0.7325
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0166 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0196 0.0547
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.3585 1
Loa Loa (eye worm) RNA binding protein 0.0125 0.3585 1
Schistosoma mansoni hypothetical protein 0.007 0.127 0.2105
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0166 0.0463
Leishmania major hypothetical protein, conserved 0.0043 0.0166 0.1362
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0166 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0085 0.1892 1
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0166 0.0166
Brugia malayi beta-lactamase family protein 0.0043 0.0166 0.0463
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0166 0.1362
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0196 0.0325
Loa Loa (eye worm) hypothetical protein 0.0085 0.1892 0.5277
Loa Loa (eye worm) hypothetical protein 0.0043 0.0166 0.0463
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.3585 1
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0166 0.0166
Loa Loa (eye worm) hypothetical protein 0.0102 0.2626 0.7325
Schistosoma mansoni peptidase Clp (S14 family) 0.0085 0.1892 0.3135
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0166 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3585 0.5941
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0166 0.0166
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0069 0.1219 0.202
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0196 0.0547
Mycobacterium ulcerans lipase LipD 0.0043 0.0166 0.0878
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0166 0.0275
Mycobacterium ulcerans hypothetical protein 0.0043 0.0166 0.0878
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3585 0.5941
Loa Loa (eye worm) hypothetical protein 0.007 0.127 0.3543
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0196 0.0325
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0085 0.1892 1
Onchocerca volvulus 0.0043 0.0166 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0085 0.1892 0.5
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3585 0.5941
Echinococcus granulosus geminin 0.0183 0.6035 1
Echinococcus granulosus transcription factor Dp 1 0.004 0.0007 0.0012
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0166 1
Echinococcus multilocularis transcription factor Dp 1 0.004 0.0007 0.0012
Loa Loa (eye worm) beta-lactamase 0.0043 0.0166 0.0463
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.1219 1
Brugia malayi Probable ClpP-like protease 0.0085 0.1892 0.5277
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0166 0.0878
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0166 0.0275
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0055 0.0669 0.2912
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0069 0.1219 0.202
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0166 0.0463
Echinococcus multilocularis tar DNA binding protein 0.0125 0.3585 0.5941
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0069 0.1219 1
Brugia malayi beta-lactamase family protein 0.0043 0.0166 0.0463
Schistosoma mansoni hypothetical protein 0.0183 0.6035 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0085 0.1892 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0166 0.0878
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0085 0.1892 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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

No literature references available for this target.

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