Compound Detail
CHEMBL2386167
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CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
Basic Information
| ChEMBL ID | CHEMBL2386167 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJAIBUOZTNJPKT-GOJCVTOHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
713.8
MW (Da)
7.58
ALogP
6
HBA
0
HBD
82.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 6.63 | 6.63 | 232.0 | 1 |
| SJSA-1 CHEMBL2366298 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.84 | 4.84 | 14400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 232.0 | nM | 6.63 | Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protei... | 24900694 |
| SJSA-1 | IC50 | = | 12400.0 | nM | 4.91 | Cytotoxicity against human SJSA1 cells expressing wild type p53 assessed as cell... | 24900694 |
| HCT-116 | IC50 | = | 14400.0 | nM | 4.84 | Cytotoxicity against human HCT116 cells expressing wild type p53 assessed as cel... | 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