Compound Detail
CHEMBL458123
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C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL458123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRSCQXLHMCGLOU-ISHWALGHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
3.08
ALogP
4
HBA
4
HBD
128.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.7 | 7.55 | 20.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 20.0 | nM | 7.7 | Antimitotic activity against human MCF7 cells expressing p53 mutant by MTT assay | 12608848 |
| MCF7 | IC50 | = | 40.0 | nM | 7.4 | 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