Detailed information for compound 1973849

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 593.535 | Formula: C30H36Cl2F2N4O2
  • H donors: 3 H acceptors: 2 LogP: 5.59 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H]1N[C@@H]([C@@]2([C@H]1c1cccc(c1F)Cl)C(=O)Nc1c2cc(F)c(c1)Cl)CC(C)(C)C)NCCCN1CCCC1
  • InChi: 1S/C30H36Cl2F2N4O2/c1-29(2,3)16-23-30(18-14-21(33)20(32)15-22(18)36-28(30)40)24(17-8-6-9-19(31)25(17)34)26(37-23)27(39)35-10-7-13-38-11-4-5-12-38/h6,8-9,14-15,23-24,26,37H,4-5,7,10-13,16H2,1-3H3,(H,35,39)(H,36,40)/t23-,24+,26-,30+/m1/s1
  • InChiKey: QLWZHVJLXXURHP-HVHHDALESA-N  


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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 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
Plasmodium vivax replication protein A1, large subunit, putative 0.0059 0.4181 1
Loa Loa (eye worm) BRCA2 repeat family protein 0.0025 0.1082 0.1082
Echinococcus granulosus replication protein A 70 kDa DNA binding 0.0123 1 1
Chlamydia trachomatis DNA topoisomerase I 0.0013 0 0.5
Toxoplasma gondii replication factor-a protein 1 (rpa1) subfamily protein 0.0059 0.4181 1
Echinococcus multilocularis replication protein A 70 kDa DNA binding 0.0123 1 1
Brugia malayi BRCA2 repeat family protein 0.0025 0.1082 0.1082
Entamoeba histolytica replication factor A protein 1, putative 0.0053 0.363 0.5
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0117 0.9449 0.9449
Toxoplasma gondii OB-fold nucleic acid binding domain-containing protein 0.0031 0.1633 0.3905
Schistosoma mansoni replication factor A 1 rfa1 0.0123 1 1
Leishmania major replication factor A, 51kDa subunit, putative 0.0059 0.4181 0.5
Plasmodium falciparum replication protein A1, large subunit 0.0059 0.4181 1
Trypanosoma brucei Replication factor A protein 1 0.0059 0.4181 0.5
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0123 1 1
Loa Loa (eye worm) replication factor A 73 kDa subunit 0.0123 1 1
Trypanosoma cruzi Replication factor A protein 1 0.0059 0.4181 0.5
Chlamydia trachomatis SWIB complex protein 0.0013 0 0.5
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0123 1 1
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0059 0.4181 0.4181
Giardia lamblia Hypothetical protein 0.0018 0.0459 0.5
Onchocerca volvulus Putative replication factor A 73 kDa subunit 0.011 0.8826 1

Activities

Activity type Activity value Assay description Source 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

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.

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