Compound Detail
CHEMBL425183
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C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL425183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GESBDHMBVRVJGS-SAKORQFFSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
4.65
ALogP
3
HBA
2
HBD
86.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.25 | 6.25 | 561.0 | 1 |
| KB CHEMBL398 | IC50 | 6.19 | 6.19 | 639.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 5.97 | 5.97 | 1072.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 5.92 | 5.92 | 1202.0 | 1 |
| LOX IMVI CHEMBL614096 | IC50 | 5.86 | 5.86 | 1380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 561.0 | nM | 6.25 | Concentration required to inhibit tumor cell growth in KB-3-1 cells | 15341492 |
| KB | IC50 | = | 639.0 | nM | 6.19 | Concentration required to inhibit tumor cell growth in KB-8-5 cells | 15341492 |
| NCI-H1299 | IC50 | = | 1072.0 | nM | 5.97 | Inhibitory concentration against NCI-H1299 cells was evaluated | 15341492 |
| HCT-15 | IC50 | = | 1202.0 | nM | 5.92 | Inhibitory concentration against HCT-15 cells was evaluated | 15341492 |
| LOX IMVI | IC50 | = | 1380.0 | nM | 5.86 | Inhibitory concentration against Lox melanoma cells | 15341492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341492 | 10.1021/jm040056u | Tubulin beta-1 chain | 2 |
| 15341492 | 10.1021/jm040056u | KB | 2 |
| 15341492 | 10.1021/jm040056u | NON-PROTEIN TARGET | 1 |
| 15341492 | 10.1021/jm040056u | LOX IMVI | 1 |
| 15341492 | 10.1021/jm040056u | NCI-H1299 | 1 |
| 15341492 | 10.1021/jm040056u | HCT-15 | 1 |
Data from ChEMBL 36 via Core Engine