Compound Detail
CHEMBL454574
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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)(C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL454574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNTMOLDWXSVYKD-SMYVEXNCSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
473.7
MW (Da)
3.60
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 8.0 | 7.8 | 10.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| LOX IMVI CHEMBL614096 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| KB CHEMBL398 | IC50 | 7.41 | 6.735 | 39.0 | 2 |
| HCT-15 CHEMBL612263 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 10.0 | nM | 8.0 | Antimitotic activity against human MCF7 cells expressing p53 mutant by MTT assay | 12608848 |
| MCF7 | IC50 | = | 25.0 | nM | 7.6 | Cytotoxicity activity against human MCF7 cells expressing p53 mutant by MTT assa... | 12608848 |
| NON-PROTEIN TARGET | IC50 | = | 28.0 | nM | 7.55 | Concentration required to inhibit tumor cell growth in KB-3-1 cells | 15341492 |
| LOX IMVI | IC50 | = | 37.0 | nM | 7.43 | Inhibitory concentration against Lox melanoma cells | 15341492 |
| KB | IC50 | = | 39.0 | nM | 7.41 | Concentration required to inhibit tumor cell growth in KB-8-5 cells | 15341492 |
| HCT-15 | IC50 | = | 58.0 | nM | 7.24 | Inhibitory concentration against HCT-15 cells was evaluated | 15341492 |
| NCI-H1299 | IC50 | = | 79.0 | nM | 7.1 | Inhibitory concentration against NCI-H1299 cells was evaluated | 15341492 |
| KB | IC50 | = | 879.0 | nM | 6.06 | Concentration required to inhibit tumor cell growth in KB-V1 cells | 15341492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341492 | 10.1021/jm040056u | KB | 2 |
| 15341492 | 10.1021/jm040056u | Tubulin beta-1 chain | 2 |
| 12608848 | 10.1021/np020375t | MCF7 | 2 |
| 15341492 | 10.1021/jm040056u | LOX IMVI | 1 |
| 15341492 | 10.1021/jm040056u | NCI-H1299 | 1 |
| 15341492 | 10.1021/jm040056u | HCT-15 | 1 |
| 15341492 | 10.1021/jm040056u | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine