Detailed information for compound 1322319

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.488 | Formula: C24H27N3O5
  • H donors: 1 H acceptors: 4 LogP: 2.46 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(C(=O)CCCN1C(=O)c2c(C1=O)cccc2)CC(=O)Nc1ccccc1OC
  • InChi: 1S/C24H27N3O5/c1-3-14-26(16-21(28)25-19-11-6-7-12-20(19)32-2)22(29)13-8-15-27-23(30)17-9-4-5-10-18(17)24(27)31/h4-7,9-12H,3,8,13-16H2,1-2H3,(H,25,28)
  • InChiKey: RPSCPTZAPGFYPH-UHFFFAOYSA-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
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
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0049 0.0028 0.0014
Loa Loa (eye worm) norepinephrine transporter 0.0169 0.0227 0.6803
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0059 0.0055
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.012 0.0146 0.0132
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0169 0.0228 1
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0088 0.0093 0.2752
Brugia malayi beta-lactamase family protein 0.0043 0.0019 0.0509
Mycobacterium tuberculosis Conserved protein 0.0043 0.0019 0.0005
Loa Loa (eye worm) thioredoxin reductase 0.0053 0.0034 0.0978
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0315 0.0471 1
Mycobacterium tuberculosis Probable dehydrogenase 0.012 0.0147 0.0133
Onchocerca volvulus 0.0169 0.0227 0.5858
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.012 0.0146 0.0132
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0019 0.0014
Echinococcus granulosus leucyl tRNA synthetase 0.0088 0.0093 0.4099
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.0059 0.2542
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.012 0.0147 0.0133
Schistosoma mansoni dihydrofolate reductase 0.0049 0.0028 0.1151
Chlamydia trachomatis cysteine--tRNA ligase 0.0088 0.0093 0.1473
Giardia lamblia Cysteinyl-tRNA synthetase 0.0088 0.0093 1
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.6045 1 1
Plasmodium falciparum glutathione reductase 0.0053 0.0034 0.1343
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0035 0.0004 0.0108
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0169 0.0228 1
Brugia malayi beta-lactamase family protein 0.0043 0.0019 0.0509
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0409 0.0395
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0169 0.0227 0.6803
Schistosoma mansoni sodium/chloride dependent transporter 0.0169 0.0227 1
Trypanosoma cruzi trypanothione reductase, putative 0.0053 0.0034 0.1343
Onchocerca volvulus 0.0043 0.0019 0.0438
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0019 0.0748
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0019 0.0005
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0019 0.0647
Leishmania major hypothetical protein, conserved 0.0043 0.0019 0.0647
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0088 0.0093 0.3976
Loa Loa (eye worm) hypothetical protein 0.0043 0.0019 0.0509
Onchocerca volvulus 0.0265 0.0387 1
Echinococcus multilocularis dihydrofolate reductase 0.0049 0.0028 0.1151
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0088 0.0093 0.0089
Mycobacterium ulcerans thymidylate synthase 0.012 0.0146 0.0142
Loa Loa (eye worm) serotonin transporter b 0.0169 0.0227 0.6803
Brugia malayi Pre-SET motif family protein 0.0232 0.0333 1
Brugia malayi thymidylate synthase 0.012 0.0146 0.4353
Leishmania major cysteinyl-tRNA synthetase, putative 0.0088 0.0093 0.3976
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0169 0.0228 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0019 0.0509
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.0059 0.0045
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0035 0.0004 0.0107
Loa Loa (eye worm) hypothetical protein 0.0035 0.0004 0.0073
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0829 0.1325 0.1313
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0019 0.0378
Toxoplasma gondii ABC1 family protein 0.0043 0.0019 0.0747
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0169 0.0228 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0134 0.0169 0.0156
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0169 0.0228 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.012 0.0147 0.0133
Echinococcus multilocularis thioredoxin glutathione reductase 0.0053 0.0034 0.1438
Brugia malayi beta-lactamase 0.0043 0.0019 0.0509
Loa Loa (eye worm) hypothetical protein 0.0043 0.0019 0.0509
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0829 0.1325 0.1321
Plasmodium falciparum thioredoxin reductase 0.0053 0.0034 0.1343
Loa Loa (eye worm) thymidylate synthase 0.012 0.0146 0.4353
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0019 0.0378
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0315 0.0471 1
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0829 0.1325 0.1313
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0088 0.0093 0.2752
Loa Loa (eye worm) hypothetical protein 0.0043 0.0019 0.0509
Plasmodium vivax glutathione reductase, putative 0.0053 0.0034 0.1436
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0059 0.0055
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0088 0.0093 0.2322
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0019 0.0005
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0019 0.0005
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase 0.0191 0.0265 0.1393
Echinococcus granulosus dihydrofolate reductase 0.0049 0.0028 0.1231
Toxoplasma gondii thioredoxin reductase 0.0053 0.0034 0.1436
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0035 0.0004 0.0073
Mycobacterium leprae Probable lipase LipE 0.0043 0.0019 0.0005
Loa Loa (eye worm) glutathione reductase 0.0053 0.0034 0.0978
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0019 0.0831
Mycobacterium ulcerans glycosyltransferase 0.0041 0.0014 0.001
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0088 0.0093 0.3976
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.012 0.0146 0.6399
Mycobacterium leprae ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.014 0.018 0.0166
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0019 0.0005
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0088 0.0093 0.4041
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0088 0.0093 1
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.6045 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0057 0.0042 0.0028
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0059 0.0055
Loa Loa (eye worm) hypothetical protein 0.0169 0.0227 0.6803
Plasmodium falciparum cysteine--tRNA ligase 0.0088 0.0093 0.3976
Brugia malayi hypothetical protein 0.0057 0.0042 0.1193
Brugia malayi Thioredoxin reductase 0.0053 0.0034 0.0978
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0169 0.0228 1
Brugia malayi glutathione reductase 0.0053 0.0034 0.0978
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0019 0.0378
Onchocerca volvulus 0.0043 0.0019 0.0438
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.0059 0.2461
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0035 0.0004 0.0107
Treponema pallidum undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0191 0.0265 0.4547
Plasmodium vivax thioredoxin reductase, putative 0.0053 0.0034 0.1436
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.0059 0.2545
Echinococcus granulosus serotonin transporter 0.0169 0.0227 1
Chlamydia trachomatis UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase 0.0191 0.0265 0.535
Echinococcus granulosus cysteinyl tRNA synthetase 0.0088 0.0093 0.4099
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0088 0.0093 0.3976
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0134 0.0169 0.0156
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0169 0.0227 1
Echinococcus granulosus thymidylate synthase 0.012 0.0146 0.6431
Mycobacterium tuberculosis Conserved protein 0.0043 0.0019 0.0005
Mycobacterium tuberculosis Putative ferredoxin reductase 0.012 0.0147 0.0133
Trichomonas vaginalis esterase, putative 0.0043 0.0019 0.0378
Mycobacterium tuberculosis Conserved protein 0.0043 0.0019 0.0005
Echinococcus multilocularis thymidylate synthase 0.012 0.0146 0.6399
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0057 0.0042 0.1662
Echinococcus multilocularis serotonin transporter 0.0169 0.0227 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0019 0.0509
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0059 0.2545
Onchocerca volvulus 0.0043 0.0019 0.0438
Brugia malayi dihydrofolate reductase family protein 0.0049 0.0028 0.0783
Mycobacterium ulcerans lipase LipD 0.0043 0.0019 0.0014
Trypanosoma brucei trypanothione reductase 0.0053 0.0034 0.1343
Mycobacterium tuberculosis Probable reductase 0.012 0.0147 0.0133
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0042 0.097
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0019 0.0509
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0019 0.0378
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0049 0.0028 0.0014
Echinococcus granulosus thioredoxin glutathione reductase 0.0053 0.0034 0.1514
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0019 0.0005
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0019 0.0378
Onchocerca volvulus 0.0035 0.0004 0.0063
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0232 0.0333 1
Leishmania major trypanothione reductase 0.0053 0.0034 0.1343
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0049 0.0028 0.0024
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0053 0.0034 0.002
Trichomonas vaginalis set domain proteins, putative 0.0265 0.0387 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0019 0.0647
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0059 0.2545
Plasmodium vivax cysteine--tRNA ligase, putative 0.0088 0.0093 0.4041
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.012 0.0147 0.0133
Mycobacterium ulcerans undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0191 0.0265 0.026
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0019 0.0509
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0829 0.1325 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0019 0.0748
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0019 0.0014
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0019 0.0747
Brugia malayi Dihydrofolate reductase 0.0049 0.0028 0.0783
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0035 0.0004 0.0196
Mycobacterium tuberculosis Probable oxidoreductase 0.0134 0.0169 0.0156
Onchocerca volvulus 0.0088 0.0093 0.237
Plasmodium falciparum cysteine--tRNA ligase 0.0088 0.0093 0.3976
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0134 0.0169 0.0156
Mycobacterium ulcerans beta-lactamase 0.0043 0.0019 0.0014
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0002 0.009
Loa Loa (eye worm) solute carrier family 6 member 4 0.0169 0.0227 0.6803
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.0059 0.2612
Treponema pallidum sodium- and chloride- dependent transporter 0.0169 0.0227 0.3554
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0019 0.0005
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0019 0.0647
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.012 0.0147 0.0133
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0019 0.0005
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0035 0.0004 0.0108
Mycobacterium tuberculosis Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.014 0.018 0.0166
Mycobacterium ulcerans hypothetical protein 0.0043 0.0019 0.0014
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0019 0.0005
Loa Loa (eye worm) hypothetical protein 0.0169 0.0227 0.6803
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0088 0.0093 0.4046
Loa Loa (eye worm) hypothetical protein 0.0043 0.0019 0.0509
Loa Loa (eye worm) hypothetical protein 0.0169 0.0227 0.6803
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0088 0.0093 0.4046
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0019 0.0748
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0088 0.0093 0.4046
Loa Loa (eye worm) hypothetical protein 0.0043 0.0019 0.0509
Loa Loa (eye worm) hypothetical protein 0.0088 0.0093 0.2752
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0035 0.0004 0.0108
Onchocerca volvulus 0.012 0.0146 0.3748
Loa Loa (eye worm) dihydrofolate reductase 0.0049 0.0028 0.0783

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.2387 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) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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