Compound Detail
CHEMBL459013
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CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C)C(C)(C)c1cn(C)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL459013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLMQHOWHUACFMZ-OMZRSGGISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
512.7
MW (Da)
3.70
ALogP
5
HBA
3
HBD
103.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 9.3 | 9.2 | 0.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.5 | nM | 9.3 | Antimitotic activity against human MCF7 cells expressing p53 mutant by MTT assay | 12608848 |
| MCF7 | IC50 | = | 0.8 | nM | 9.1 | 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