Detailed information for compound 1102454

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 571.491 | Formula: C30H32Cl2N2O5
  • H donors: 0 H acceptors: 1 LogP: 6.69 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOCCOC(=O)N1C(c2ccc(cc2)Cl)C(N=C1c1ccc(cc1OC(C)C)OC)c1ccc(cc1)Cl
  • InChi: 1S/C30H32Cl2N2O5/c1-5-37-16-17-38-30(35)34-28(21-8-12-23(32)13-9-21)27(20-6-10-22(31)11-7-20)33-29(34)25-15-14-24(36-4)18-26(25)39-19(2)3/h6-15,18-19,27-28H,5,16-17H2,1-4H3
  • InChiKey: NDYFYYVQDLHUMP-UHFFFAOYSA-N  

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
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.2026 0.2435
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.3916 0.4813
Brugia malayi beta-lactamase family protein 0.0036 0.0862 0.1454
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.1732 0.389
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.1732 0.389
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0862 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0862 0.2201
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0862 0.0971
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0862 0.2201
Schistosoma mansoni hypothetical protein 0.002 0.014 0.0063
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.1984 0.2383
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.01 0.3916 1
Brugia malayi Bromodomain containing protein 0.0038 0.0974 0.1768
Onchocerca volvulus 0.0036 0.0862 0.5
Echinococcus multilocularis geminin 0.0186 0.804 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.3916 0.4813
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.1984 0.2383
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.023 0.0176
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.1732 0.4423
Schistosoma mansoni hypothetical protein 0.0037 0.092 0.1044
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0862 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.01 0.3916 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.2026 0.2435
Loa Loa (eye worm) beta-lactamase 0.0036 0.0862 0.2201
Echinococcus granulosus geminin 0.0186 0.804 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.092 0.235
Brugia malayi beta-lactamase family protein 0.0036 0.0862 0.1454
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.2026 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0862 0.0971
Brugia malayi beta-lactamase 0.0036 0.0862 0.1454
Brugia malayi Bromodomain containing protein 0.0074 0.2707 0.6616
Trichomonas vaginalis esterase, putative 0.0036 0.0862 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0862 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0862 0.0971
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0862 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.3916 0.4813
Loa Loa (eye worm) hypothetical protein 0.0036 0.0862 0.2201
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0862 0.0971
Schistosoma mansoni hypothetical protein 0.0186 0.804 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2026 0.2435
Loa Loa (eye worm) PHD-finger family protein 0.002 0.014 0.0358
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.092 0.1618
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0862 0.1454
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0862 0.0971
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0862 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0977 0.2496
Loa Loa (eye worm) hypothetical protein 0.004 0.1089 0.2781
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.3916 0.4813
Loa Loa (eye worm) hypothetical protein 0.0054 0.1732 0.4423
Loa Loa (eye worm) hypothetical protein 0.0036 0.0862 0.2201
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0862 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0862 0.2201
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.3916 0.4813
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0862 0.5
Schistosoma mansoni bromodomain containing protein 0.0063 0.2153 0.2595
Onchocerca volvulus 0.0036 0.0862 0.5
Onchocerca volvulus 0.0036 0.0862 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.023 0.0176
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.3916 0.4813
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2026 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.2026 0.1274
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2026 1
Schistosoma mansoni hypothetical protein 0.0186 0.804 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0862 0.0971
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0862 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0862 0.2201
Loa Loa (eye worm) hypothetical protein 0.0036 0.0862 0.2201
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0862 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.3916 0.4813
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0862 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.2505 0.6396
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2026 0.2435
Mycobacterium leprae Probable lipase LipE 0.0036 0.0862 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.2026 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1179 0.3012
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2026 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.023 0.0176

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.38 uM Inhibition of p53-MDM2 expressed in Escherichia coli BL-21 (DE3) after 1 hr by fluorescence polarization competitive binding assay ChEMBL. 21855354

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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