Detailed information for compound 1302953

Basic information

Technical information
  • TDR Targets ID: 1302953
  • Name: 3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl] -1-(3-methylphenyl)pyrrole-2,5-dione
  • MW: 349.812 | Formula: C17H20ClN3O3
  • H donors: 1 H acceptors: 3 LogP: 1.7 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN1CCN(CC1)C1=C(Cl)C(=O)N(C1=O)c1cccc(c1)C
  • InChi: 1S/C17H20ClN3O3/c1-12-3-2-4-13(11-12)21-16(23)14(18)15(17(21)24)20-7-5-19(6-8-20)9-10-22/h2-4,11,22H,5-10H2,1H3
  • InChiKey: PMSNNCFGJKUJPX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-chloro-4-[4-(2-hydroxyethyl)-1-piperazinyl]-1-(3-methylphenyl)pyrrole-2,5-dione
  • 3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(3-methylphenyl)-3-pyrroline-2,5-quinone
  • MLS-0111706.0001

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus B cell leukemia/lymphoma 2 related protein A1a 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.01 0.2837 1
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0 0.5
Schistosoma mansoni hypothetical protein 0.01 0.2837 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0 0.5
Schistosoma mansoni lipoxygenase 0.006 0.0982 0.3461
Echinococcus granulosus arachidonate 5 lipoxygenase 0.006 0.0982 0.3461
Onchocerca volvulus 0.0039 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0708 0.0708
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0708 0.0708
Mycobacterium leprae conserved hypothetical protein 0.0039 0 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.006 0.0982 0.3461
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0 0.5
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.01 0.2837 1
Toxoplasma gondii ABC1 family protein 0.0039 0 0.5
Mycobacterium ulcerans lipase LipD 0.0039 0 0.5
Loa Loa (eye worm) hypothetical protein 0.01 0.2837 0.2837
Mycobacterium ulcerans beta-lactamase 0.0039 0 0.5
Onchocerca volvulus 0.0039 0 0.5
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.01 0.2837 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0708 0.0708
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.01 0.2837 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0251 0.9919 1
Schistosoma mansoni apoptosis regulator bax 0.01 0.2837 1
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0 0.5
Mycobacterium leprae Probable lipase LipE 0.0039 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0039 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0039 0 0.5
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.01 0.2837 1
Leishmania major hypothetical protein, conserved 0.0039 0 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0 0.5
Schistosoma mansoni hypothetical protein 0.01 0.2837 1
Trichomonas vaginalis esterase, putative 0.0039 0 0.5
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.01 0.2837 0.2837
Loa Loa (eye worm) hypothetical protein 0.0054 0.0708 0.0708
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0 0.5
Loa Loa (eye worm) apoptosis regulator protein 0.01 0.2837 0.2837
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0253 1 1
Schistosoma mansoni hypothetical protein 0.01 0.2837 1
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0039 0 0.5
Onchocerca volvulus 0.0039 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11.5 um PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ] ChEMBL. No reference
IC50 (binding) = 12.3 um PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ] ChEMBL. No reference
IC50 (binding) > 100 um PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.