Compound Detail
CHEMBL452491
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CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL452491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEIOIJKHJGTVTP-DPULPPKLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
487.7
MW (Da)
3.69
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 8.7 | 8.61 | 2.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 2.0 | nM | 8.7 | Antimitotic activity against human MCF7 cells expressing p53 mutant by MTT assay | 12608848 |
| MCF7 | IC50 | = | 3.0 | nM | 8.52 | Cytotoxicity activity against human MCF7 cells expressing p53 mutant by MTT assa... | 12608848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12608848 | 10.1021/np020375t | MCF7 | 2 |
Data from ChEMBL 36 via Core Engine