Compound Detail
CHEMBL2386345
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CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCO)CC1
Basic Information
| ChEMBL ID | CHEMBL2386345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEHAAELBCKBEBS-MPQUPPDSSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
651.7
MW (Da)
7.31
ALogP
5
HBA
1
HBD
68.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| SJSA-1 CHEMBL2366298 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| RKO CHEMBL614879 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protei... | 24900694 |
| SJSA-1 | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human SJSA1 cells expressing wild type p53 assessed as cell... | 24900694 |
| RKO | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against human RKO cells expressing wild type p53 assessed as cell v... | 24900694 |
| HCT-116 | IC50 | = | 800.0 | nM | 6.1 | Cytotoxicity against human HCT116 cells expressing wild type p53 assessed as cel... | 24900694 |
| MDA-MB-435 | IC50 | = | 9600.0 | nM | 5.02 | Cytotoxicity against human MDA-MB-435 cells expressing p53 mutant assessed as ce... | 24900694 |
| SW480 | IC50 | = | 12300.0 | nM | 4.91 | Cytotoxicity against human SW480 cells expressing p53 mutant assessed as cell vi... | 24900694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900694 | 10.1021/ml4000657 | SW480 | 1 |
| 24900694 | 10.1021/ml4000657 | MDA-MB-435 | 1 |
| 24900694 | 10.1021/ml4000657 | RKO | 1 |
| 24900694 | 10.1021/ml4000657 | SJSA-1 | 1 |
| 24900694 | 10.1021/ml4000657 | HCT-116 | 1 |
| 24900694 | 10.1021/ml4000657 | E3 ubiquitin-protein ligase Mdm2 | 1 |
Data from ChEMBL 36 via Core Engine