Detailed information for compound 1955509

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 564.039 | Formula: C29H33ClF3N3O3
  • H donors: 4 H acceptors: 3 LogP: 4.83 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]1CCC(CC1)NC(=O)[C@@H]1N[C@@H]([C@@]2([C@H]1c1cccc(c1F)Cl)C(=O)Nc1c2cc(F)c(c1)F)CC(C)(C)C
  • InChi: 1S/C29H33ClF3N3O3/c1-28(2,3)13-22-29(17-11-19(31)20(32)12-21(17)35-27(29)39)23(16-5-4-6-18(30)24(16)33)25(36-22)26(38)34-14-7-9-15(37)10-8-14/h4-6,11-12,14-15,22-23,25,36-37H,7-10,13H2,1-3H3,(H,34,38)(H,35,39)/t14?,15-,22-,23+,25-,29+/m1/s1
  • InChiKey: CPVLFAPAIXRGNV-JPJWHBTDSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 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
Chlamydia trachomatis SWIB complex protein 0.0013 0.5 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0013 0.5 0.5
Brugia malayi brahma associated protein 60 kDa 0.0013 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0013 0.5 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0013 0.5 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0013 0.5 0.5
Schistosoma mansoni brg-1 associated factor 0.0013 0.5 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0013 0.5 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 0.5 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0013 0.5 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0013 0.5 0.5
Loa Loa (eye worm) brahma associated protein 0.0013 0.5 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0013 0.5 0.5
Plasmodium vivax hypothetical protein, conserved 0.0013 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0013 0.5 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 0.5 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0013 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0013 0.5 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.0013 0.5 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 0.5 0.5
Onchocerca volvulus 0.0013 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.5 0.5
Chlamydia trachomatis DNA topoisomerase I 0.0013 0.5 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.0013 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 169 nM BindingDB_Patents: Fluorescence-polarization Binding Assay. The binding affinity of the MDM2 inhibitors was determined using an optimized, sensitive and quantitative fluorescence polarization-based (FP-based) binding assay using a recombinant human His-tagged MDM2 protein (residues 1-118) and a fluorescently tagged p53-based peptide. The design of the fluorescence probe was based upon a previously reported high-affinity p53-based peptidomimetic compound (5-FAM-ßAla-ßAla-Phe-Met-Aib-pTyr-(6-Cl-LTrp)-Glu-Ac3c-Leu-Asn-NH2 (SEQ ID NO: 1)) (García-Echeverría et al., J. Med. Chem. 43: 3205-3208 (2000)). This tagged peptide is called PMDM6-F. MDM2 protein was serially double diluted in a Dynex 96-well, black, round-bottom plate, and the PMDM6-F peptide was added at 1 nM concentration. The assay was performed in the buffer: 100 mM potassium phosphate, pH 7.5; 100 µg/mL bovine gamma globulin; 0.02% sodium azide, 0.01% Triton X-100) and the polarization values were measured after 3 h of incubation using an ULTRA READER (Tecan U.S. Inc). ChEMBL. No reference
IC50 (binding) < 1000 nM BindingDB_Patents: Fluorescence-polarization Binding Assay. The binding affinity of the MDM2 inhibitors was determined using an optimized, sensitive and quantitative fluorescence polarization-based (FP-based) binding assay using a recombinant human His-tagged MDM2 protein (residues 1-118) and a fluorescently tagged p53-based peptide. The design of the fluorescence probe was based upon a previously reported high-affinity p53-based peptidomimetic compound (5-FAM-ßAla-ßAla-Phe-Met-Aib-pTyr-(6-Cl-LTrp)-Glu-Ac3c-Leu-Asn-NH2 (SEQ ID NO: 1)) (García-Echeverría et al., J. Med. Chem. 43: 3205-3208 (2000)). This tagged peptide is called PMDM6-F. MDM2 protein was serially double diluted in a Dynex 96-well, black, round-bottom plate, and the PMDM6-F peptide was added at 1 nM concentration. The assay was performed in the buffer: 100 mM potassium phosphate, pH 7.5; 100 µg/mL bovine gamma globulin; 0.02% sodium azide, 0.01% Triton X-100) and the polarization values were measured after 3 h of incubation using an ULTRA READER (Tecan U.S. Inc). ChEMBL. No reference
IC50 (binding) < 1000 nM BindingDB_Patents: Fluorescence-Polarization Binding Assay. The binding affinity of the MDM2 inhibitors was determined using an optimized, sensitive and quantitative fluorescence polarization-based (FP-based) binding assay using a recombinant human His-tagged MDM2 protein (residues 1-118) and a fluorescently tagged p53-based peptide.The design of the fluorescence probe was based upon a previously reported high-affinity p53-based peptidomimetic compound (5-FAM-beta Ala-beta Ala-Phe-Met-Aib-pTyr-(6-Cl-LTrp)-Glu-Ac3c-Leu-Asn-NH2 (SEQ ID NO: 1)) Garcia-Echeverria et al., J. Med. Chem. 43: 3205-3208 (2000)). This tagged peptide is called PMDM6-F. The Kd value of PMDM6-F with the recombinant MDM2 protein was determined from the saturation curve. MDM2 protein was serially double diluted in a Dynex 96-well, black, round-bottom plate, and the PMDM6-F peptide was added at 1 nM concentration. The assay was performed in the buffer: 100 mM potassium phosphate, pH 7.5; 100 ug/mL bovine gamma globulin; 0.02% sodium azide, 0.01% Triton X-100). ChEMBL. No reference
IC50 (binding) < 3000 nM BindingDB_Patents: Fluorescence-Polarization Binding Assay. The binding affinity of the MDM2 inhibitors was determined using an optimized, sensitive and quantitative fluorescence polarization-based (FP-based) binding assay using a recombinant human His-tagged MDM2 protein (residues 1-118) and a fluorescently tagged p53-based peptide.The design of the fluorescence probe was based upon a previously reported high-affinity p53-based peptidomimetic compound (5-FAM-beta Ala-beta Ala-Phe-Met-Aib-pTyr-(6-Cl-LTrp)-Glu-Ac3c-Leu-Asn-NH2 (SEQ ID NO: 1)) Garcia-Echeverria et al., J. Med. Chem. 43: 3205-3208 (2000)). This tagged peptide is called PMDM6-F. The Kd value of PMDM6-F with the recombinant MDM2 protein was determined from the saturation curve. MDM2 protein was serially double diluted in a Dynex 96-well, black, round-bottom plate, and the PMDM6-F peptide was added at 1 nM concentration. The assay was performed in the buffer: 100 mM potassium phosphate, pH 7.5; 100 ug/mL bovine gamma globulin; 0.02% sodium azide, 0.01% Triton X-100). 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

No external resources registered 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.