Detailed information for compound 1272578

Basic information

Technical information
  • TDR Targets ID: 1272578
  • Name: N-cyclopentyl-2-[(2,4-dimethoxyphenyl)methyl] -3-oxo-1H-isoindole-1-carboxamide
  • MW: 394.464 | Formula: C23H26N2O4
  • H donors: 1 H acceptors: 2 LogP: 3.21 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)OC)CN1C(C(=O)NC2CCCC2)c2c(C1=O)cccc2
  • InChi: 1S/C23H26N2O4/c1-28-17-12-11-15(20(13-17)29-2)14-25-21(22(26)24-16-7-3-4-8-16)18-9-5-6-10-19(18)23(25)27/h5-6,9-13,16,21H,3-4,7-8,14H2,1-2H3,(H,24,26)
  • InChiKey: FSDQOFVYVUGIKR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-cyclopentyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-isoindoline-1-carboxamide
  • N-cyclopentyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-1-isoindolinecarboxamide
  • N-cyclopentyl-2-(2,4-dimethoxybenzyl)-3-keto-isoindoline-1-carboxamide
  • MLS000096020
  • N-cyclopentyl-2-(2,4-dimethoxybenzyl)-3-oxoisoindoline-1-carboxamide
  • SMR000031968
  • MLS000834095

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No 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
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0092 0.5132 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0138 0.8946 0.9035
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0138 0.8946 0.9035
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0138 0.8946 0.9035
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.006 0.247 0.244
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0092 0.5132 1
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0092 0.5132 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.8946 0.7834
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.139 0.1738
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0092 0.5132 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0108 0.6429 0.863
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.012 0.743 1
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.139 0.2708
Echinococcus granulosus muscleblind protein 0.0147 0.9752 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.012 0.743 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.9752 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.8946 0.7834
Echinococcus multilocularis muscleblind protein 1 0.0147 0.9752 1
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0092 0.5132 0.5
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.01 0.5816 0.5
Echinococcus multilocularis muscleblind protein 0.0147 0.9752 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0108 0.6429 0.863
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.01 0.5816 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.01 0.5816 0.5
Brugia malayi Muscleblind-like protein 0.0147 0.9752 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.8946 0.7834
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0092 0.5132 0.4475
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0092 0.5132 0.4475
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0108 0.6429 0.863
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0138 0.8946 0.9035
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.01 0.5816 1
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.01 0.5816 1
Mycobacterium tuberculosis Probable reductase 0.0108 0.6429 0.863
Mycobacterium tuberculosis Probable oxidoreductase 0.012 0.743 1
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0092 0.5132 0.4475
Loa Loa (eye worm) hypothetical protein 0.0147 0.9752 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.01 0.5816 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0138 0.8946 0.9035
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0108 0.6429 0.863
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0138 0.8946 0.9035
Brugia malayi glucose-6-phosphate dehydrogenase 0.0092 0.5132 0.4475
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.012 0.743 1
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.01 0.5816 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0108 0.6429 0.863
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0092 0.5132 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.6891 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
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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