Detailed information for compound 2006038
Basic information
Technical information
- Name: Unnamed compound
- MW: 576.533 | Formula: C29H36Cl2FN5O2
-
H donors: 4
H acceptors: 2
LogP: 3.99
Rotable bonds: 8
Rule of 5 violations (Lipinski): 2 - SMILES: O=C([C@@H]1N[C@@H]([C@@]2([C@H]1c1cccc(c1)Cl)C(=O)Nc1c2cc(F)c(c1)Cl)CC(C)(C)C)NCCN1CCNCC1
- InChi: 1S/C29H36Cl2FN5O2/c1-28(2,3)16-23-29(19-14-21(32)20(31)15-22(19)35-27(29)39)24(17-5-4-6-18(30)13-17)25(36-23)26(38)34-9-12-37-10-7-33-8-11-37/h4-6,13-15,23-25,33,36H,7-12,16H2,1-3H3,(H,34,38)(H,35,39)/t23-,24+,25-,29+/m1/s1
- InChiKey: WZGWWFXVTPXVTC-ZTVFFDQVSA-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 | 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.1071 | 0.1071 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0072 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0072 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0072 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0072 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0038 | 0.1071 | 0.1071 |
| Brugia malayi | hypothetical protein | 0.0038 | 0.1071 | 0.1071 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0072 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.1071 | 0.1071 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0038 | 0.1071 | 0.1071 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0072 | 1 | 1 |
| Onchocerca volvulus | 0.0072 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0072 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.1071 | 0.1071 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0072 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0072 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0072 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0072 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0072 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0072 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0072 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0072 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0072 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0072 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0038 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0072 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0072 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0072 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0072 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0072 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0072 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0072 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0072 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0072 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0072 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0072 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0072 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.0038 | 0.1071 | 0.1071 |
| Brugia malayi | steroid hormone receptor | 0.0072 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.0072 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.0038 | 0.1071 | 0.1071 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.0038 | 0.1071 | 0.1071 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0072 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0072 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0072 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0072 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0072 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0072 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0072 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0072 | 1 | 1 |
| Brugia malayi | nuclear receptor RXR | 0.0038 | 0.1071 | 0.1071 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0072 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0072 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0072 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0038 | 0.1071 | 0.1071 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0072 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0072 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0072 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0072 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0038 | 0.1071 | 0.1071 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0072 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0072 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0072 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.0072 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0072 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.1071 | 0.1071 |
| Brugia malayi | nuclear hormone receptor | 0.0072 | 1 | 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.
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.