Detailed information for compound 1364705

Basic information

Technical information
  • TDR Targets ID: 1364705
  • Name: (2R,5R)-1-acetyl-5-methyl-2-(phenylmethyl)-5H -pyrrole-2-carboxylic acid
  • MW: 259.3 | Formula: C15H17NO3
  • H donors: 1 H acceptors: 3 LogP: 1.93 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)O
  • InChi: 1S/C15H17NO3/c1-11-8-9-15(14(18)19,16(11)12(2)17)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,18,19)/t11-,15+/m1/s1
  • InChiKey: LAYFCLYEMCJTRA-ABAIWWIYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (2R,5R)-1-acetyl-2-(benzyl)-5-methyl-3-pyrroline-2-carboxylic acid
  • (2R,5R)-1-ethanoyl-5-methyl-2-(phenylmethyl)-5H-pyrrole-2-carboxylic acid
  • SDCCGMLS-0091320.P001
  • UPCMLD08ADHK001118
  • NCGC00092237-01
  • MLS000563544
  • SMR000389115
  • CMLD4_000525

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus acetylcholinesterase 0.0986 1 1
Brugia malayi Carboxylesterase family protein 0.0986 1 1
Loa Loa (eye worm) hypothetical protein 0.0986 1 1
Echinococcus granulosus geminin 0.0205 0.0464 0.0464
Loa Loa (eye worm) acetylcholinesterase 1 0.0986 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0167 0 0.5
Onchocerca volvulus 0.0167 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0986 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0167 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0986 1 1
Onchocerca volvulus 0.0167 0 0.5
Onchocerca volvulus 0.0167 0 0.5
Onchocerca volvulus 0.0167 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0986 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0167 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0986 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0167 0 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0167 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0986 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0986 1 1
Loa Loa (eye worm) carboxylesterase 0.0986 1 1
Onchocerca volvulus 0.0167 0 0.5
Echinococcus multilocularis geminin 0.0205 0.0464 0.0464
Schistosoma mansoni hypothetical protein 0.0205 0.0464 0.0464
Schistosoma mansoni hypothetical protein 0.0205 0.0464 0.0464
Mycobacterium ulcerans carboxylesterase, LipT 0.0167 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0986 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3663 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 6.5733 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.526 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 (ADMET) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) 89.1251 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
Potency (functional) = 125.8925 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

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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