Detailed information for compound 220880

Basic information

Technical information
  • TDR Targets ID: 220880
  • Name: 1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4- methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrah ydro-2H-pyrrolo[3,2-b]pyrrol-5-one
  • MW: 435.58 | Formula: C22H33N3O4S
  • H donors: 0 H acceptors: 4 LogP: 2.52 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(Cc1ccc(cc1)C(=O)N1CCC2C1C(C(C)C)C(=O)N2S(=O)(=O)C)C
  • InChi: 1S/C22H33N3O4S/c1-6-12-23(4)14-16-7-9-17(10-8-16)21(26)24-13-11-18-20(24)19(15(2)3)22(27)25(18)30(5,28)29/h7-10,15,18-20H,6,11-14H2,1-5H3
  • InChiKey: NELLEAIMLKACPD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-isopropyl-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4-methylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
  • 6-isopropyl-1-[[4-[[methyl(propyl)amino]methyl]phenyl]-oxomethyl]-4-methylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
  • 1-[4-[[methyl(propyl)amino]methyl]phenyl]carbonyl-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
  • 6-isopropyl-4-mesyl-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
  • 1-[4-[(methyl-propylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[2,3-d]pyrrol-5-one
  • 6-isopropyl-1-[4-[(methyl-propyl-amino)methyl]benzoyl]-4-methylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[2,3-d]pyrrol-5-one
  • 6-isopropyl-1-[[4-[(methyl-propylamino)methyl]phenyl]-oxomethyl]-4-methylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[2,3-d]pyrrol-5-one
  • 6-isopropyl-4-mesyl-1-[4-[(methyl-propyl-amino)methyl]benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[2,3-d]pyrrol-5-one
  • 1-[4-[(methyl-propyl-amino)methyl]phenyl]carbonyl-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[2,3-d]pyrrol-5-one

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni histone deacetylase 1 2 3 0.0615 0.5747 0.5747
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0902 1 1
Echinococcus multilocularis histone deacetylase 8 0.0615 0.5747 0.5747
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0228 0 0.5
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0902 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0902 1 0.5
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0902 1 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0902 1 1
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0228 0 0.5
Echinococcus granulosus histone deacetylase 8 0.0615 0.5747 0.5747
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0902 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0228 0 0.5
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0902 1 1
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0902 1 0.5
Giardia lamblia Farnesyl diphosphate synthase 0.0902 1 0.5
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0902 1 1
Leishmania major farnesyl pyrophosphate synthase 0.0902 1 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0902 1 1
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0228 0 0.5
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0228 0 0.5
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0228 0 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0902 1 1
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0902 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0228 0 0.5
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0902 1 1
Treponema pallidum octaprenyl-diphosphate synthase 0.0228 0 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0902 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0902 1 0.5
Loa Loa (eye worm) polyprenyl synthetase 0.0902 1 1

Activities

Activity type Activity value Assay description Source Reference
Clp (ADMET) = 134 ml min-1 kg-1 Pharmacokinetic parameter clearance of the compound in dog was reported in Cassette dosage ChEMBL. 12190311
Clp (ADMET) = 197 ml min-1 kg-1 Pharmacokinetic parameter clearance of the compound in dog was reported in Discrete dosage ChEMBL. 12190311
T1/2 (ADMET) = 0.2 hr Half life time of the compound in dog was reported in Discrete dosage ChEMBL. 12190311
T1/2 (ADMET) = 0.7 hr Half life time of the compound in dog was reported in casette dosage ChEMBL. 12190311
Varea (ADMET) = 3.5 l kg-1 Pharmacokinetic parameter Varea of the compound in dog was reported in Discrete dosage ChEMBL. 12190311
Varea (ADMET) = 7.6 l kg-1 Pharmacokinetic parameter Varea of the compound in dog was reported in Cassette dosage ChEMBL. 12190311

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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