Detailed information for compound 1778311

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.345 | Formula: C22H16Cl2N2O3S
  • H donors: 1 H acceptors: 3 LogP: 5.24 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCN(C(=O)C1)C(=O)c1c(N)sc(c1c1ccc(cc1)Cl)c1ccc(cc1)Cl
  • InChi: 1S/C22H16Cl2N2O3S/c23-14-5-1-12(2-6-14)18-19(22(29)26-10-9-16(27)11-17(26)28)21(25)30-20(18)13-3-7-15(24)8-4-13/h1-8H,9-11,25H2
  • InChiKey: ZYMXKFMDRAJXFM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens MDM2 proto-oncogene, E3 ubiquitin protein ligase Starlite/ChEMBL 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
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0023 0 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.1365 1 1
Plasmodium falciparum phosphoglycerate mutase, putative 0.0023 0 0.5
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0023 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0023 0 0.5
Plasmodium falciparum phosphoglucomutase-2 0.0023 0 0.5
Giardia lamblia Hypothetical protein 0.0806 0.5831 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0023 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0023 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1365 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0583 0.4169 0.4169
Mycobacterium leprae conserved hypothetical protein 0.0023 0 0.5
Brugia malayi phosphoglycerate mutase family protein 0.0023 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0023 0 0.5
Toxoplasma gondii phosphoglycerate mutase 0.0023 0 0.5
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0023 0 0.5
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0783 0.566 0.566
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0023 0 0.5
Brugia malayi UBASH3A protein homolog 0.0023 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0023 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1342 0.9828 0.9828
Plasmodium vivax phosphoglycerate mutase, putative 0.0023 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1342 0.9828 0.9828
Trichomonas vaginalis conserved hypothetical protein 0.0023 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0023 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0583 0.4169 0.4169
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0583 0.4169 0.4169
Loa Loa (eye worm) hypothetical protein 0.1365 1 1
Mycobacterium tuberculosis Conserved protein 0.0023 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0023 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0023 0 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0806 0.5831 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1365 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0806 0.5831 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0023 0 0.5
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0023 0 0.5
Treponema pallidum phosphoglyceromutase 0.0023 0 0.5
Giardia lamblia Hypothetical protein 0.0806 0.5831 0.5
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0023 0 0.5
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1342 0.9828 0.9828
Mycobacterium leprae conserved hypothetical protein 0.0023 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0023 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1365 1 1
Mycobacterium leprae Possible phosphoglycerate mutase 0.0023 0 0.5
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0023 0 0.5
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0023 0 0.5
Mycobacterium leprae probable isochorismate synthase EntC 0.0023 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1342 0.9828 0.9828
Onchocerca volvulus 0.1365 1 1
Schistosoma mansoni 6-phosphofructokinase 0.1365 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0583 0.4169 0.4169
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0023 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0023 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1365 1 1
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0023 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0023 0 0.5
Plasmodium vivax phosphoglucomutase-2, putative 0.0023 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.1342 0.9828 0.9828
Mycobacterium ulcerans hypothetical protein 0.0806 0.5831 1
Brugia malayi phosphoglycerate mutase family protein 0.0023 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.23 uM Cytotoxicity against human p53-null PC3 cells assessed as growth inhibition after 72 hrs by SRB assay ChEMBL. 23601819
Ki (binding) = 3.52 uM Inhibition of p53-MDM2 (unknown origin) interaction expressed in Escherichia coli BL-21 (DE3) after 1 hr by fluorescence polarization assay ChEMBL. 23601819

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23601819

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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