Detailed information for compound 1358332

Basic information

Technical information
  • TDR Targets ID: 1358332
  • Name: methyl 2-[[1-acetyl-2-(2-methylpropyl)5H-pyrr ole-2-carbonyl]amino]acetate
  • MW: 282.335 | Formula: C14H22N2O4
  • H donors: 1 H acceptors: 3 LogP: 0.93 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CNC(=O)C1(C=CCN1C(=O)C)CC(C)C
  • InChi: 1S/C14H22N2O4/c1-10(2)8-14(6-5-7-16(14)11(3)17)13(19)15-9-12(18)20-4/h5-6,10H,7-9H2,1-4H3,(H,15,19)
  • InChiKey: NXLUADLSFCSQBK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 2-[(1-acetyl-2-isobutyl-5H-pyrrole-2-carbonyl)amino]acetate
  • 2-[[(1-acetyl-2-isobutyl-5H-pyrrol-2-yl)-oxomethyl]amino]acetic acid methyl ester
  • 2-[(1-acetyl-2-isobutyl-3-pyrroline-2-carbonyl)amino]acetic acid methyl ester
  • methyl 2-[[1-ethanoyl-2-(2-methylpropyl)-5H-pyrrol-2-yl]carbonylamino]ethanoate
  • NCGC00092175-01
  • CMLD4_000489
  • SDCCGMLS-0091346.P001
  • UPCMLD08ADHK001014

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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 hypothetical protein 0.0058 0.0219 0.0219
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0193 0.2831 1
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0193 0.2831 1
Schistosoma mansoni Mername-AA248 (C02 family) 0.0193 0.2831 0.2831
Trypanosoma brucei calpain-like protein, putative 0.0193 0.2831 1
Schistosoma mansoni calpain-7 (C02 family) 0.0193 0.2831 0.2831
Entamoeba histolytica calpain large subunit domain III containing protein 0.0146 0.192 1
Entamoeba histolytica protein kinase, putative 0.0146 0.192 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0563 1 1
Echinococcus granulosus calpain 7 C02 family 0.0193 0.2831 0.1104
Echinococcus granulosus calpain 5 0.0193 0.2831 0.1104
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0147 0.1942 0.6859
Loa Loa (eye worm) hypothetical protein 0.0392 0.6683 0.7024
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0147 0.1942 0.1942
Loa Loa (eye worm) calpain 5 0.0146 0.192 0.2018
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0049 0.0031 1
Echinococcus granulosus calpain A 0.0193 0.2831 0.1104
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0563 1 1
Onchocerca volvulus 0.0345 0.5772 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0049 0.0031 0.0108
Trypanosoma brucei calpain-like protein, putative 0.0193 0.2831 1
Trypanosoma brucei kinesin, putative 0.0146 0.192 0.6783
Schistosoma mansoni calpain (C02 family) 0.0193 0.2831 0.2831
Echinococcus multilocularis calpain 7 (C02 family) 0.0193 0.2831 0.1104
Brugia malayi calpain 5 0.0146 0.192 0.2018
Brugia malayi hypothetical protein 0.0286 0.4626 0.4863
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0193 0.2831 1
Loa Loa (eye worm) calpain family protein 1 0.0538 0.9514 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.4626 0.3332
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0193 0.2831 1
Schistosoma mansoni calpain-7 (C02 family) 0.0193 0.2831 0.2831
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0193 0.2831 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0147 0.1942 0.2041
Trypanosoma cruzi kinesin, putative 0.0146 0.192 0.6783
Loa Loa (eye worm) calpain 0.0193 0.2831 0.2976
Echinococcus multilocularis calpain 0.0193 0.2831 0.1104
Loa Loa (eye worm) hypothetical protein 0.0491 0.8603 0.9043
Schistosoma mansoni calpain C (C02 family) 0.0193 0.2831 0.2831
Giardia lamblia Cathepsin B precursor 0.0049 0.0031 0.5
Trypanosoma brucei antigen, putative 0.0193 0.2831 1
Trypanosoma brucei calpain-like protein, putative 0.0193 0.2831 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0049 0.0031 0.0031
Loa Loa (eye worm) cathepsin B 0.0049 0.0031 0.0032
Brugia malayi calpain family protein 1 0.0538 0.9514 1
Brugia malayi calpain 7 0.0193 0.2831 0.2976
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0193 0.2831 1
Echinococcus multilocularis calpain family protein 1, d 0.0392 0.6683 0.5884
Plasmodium falciparum calpain 0.0047 0 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0147 0.1942 0.1942
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0538 0.9514 0.9514
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0193 0.2831 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0193 0.2831 1
Loa Loa (eye worm) calpain family protein 1 0.0392 0.6683 0.7024
Giardia lamblia Cathepsin B precursor 0.0049 0.0031 0.5
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0563 1 1
Giardia lamblia Cathepsin B precursor 0.0049 0.0031 0.5
Trypanosoma brucei cysteine peptidase C (CPC) 0.0049 0.0031 0.0108
Echinococcus multilocularis hypothetical protein 0.0193 0.2831 0.1104
Trypanosoma cruzi kinesin, putative 0.0146 0.192 0.6783
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0219 0.023
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0563 1 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0219 0.0219
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0193 0.2831 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0193 0.2831 1
Toxoplasma gondii cathepsin B 0.0049 0.0031 1
Brugia malayi calpain family protein 1 0.0538 0.9514 1
Echinococcus multilocularis calpain A 0.0563 1 1
Echinococcus multilocularis calpain 5 0.0193 0.2831 0.1104
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0193 0.2831 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0193 0.2831 1
Loa Loa (eye worm) hypothetical protein 0.0538 0.9514 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0147 0.1942 0.1942
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0049 0.0031 0.0108
Trypanosoma brucei calpain-like protein, putative 0.0193 0.2831 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0193 0.2831 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.4626 0.3332
Loa Loa (eye worm) hypothetical protein 0.0286 0.4626 0.4863
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0193 0.2831 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.1942 0.2041
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0147 0.1942 0.1942
Echinococcus granulosus calpain 0.0193 0.2831 0.1104
Loa Loa (eye worm) hypothetical protein 0.0345 0.5772 0.6067
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0193 0.2831 1
Plasmodium vivax calpain, putative 0.0193 0.2831 0.5
Leishmania major kinesin, putative 0.0146 0.192 0.6783

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] 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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