Compound Detail
CHEMBL186044
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CN[C@H](C(=O)N[C@@H](CC(C)(C)c1ccc(OC)cc1)C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL186044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMKHEXSNQAYMQN-DHEYRDCKSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
579.8
MW (Da)
4.93
ALogP
5
HBA
3
HBD
108.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LOX IMVI CHEMBL614096 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| KB CHEMBL398 | IC50 | 7.25 | 6.48 | 56.0 | 2 |
| NCI-H1299 CHEMBL612255 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 6.88 | 6.88 | 132.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LOX IMVI | IC50 | = | 10.0 | nM | 8.0 | Inhibitory concentration against Lox melanoma cells | 15341492 |
| NON-PROTEIN TARGET | IC50 | = | 27.0 | nM | 7.57 | Concentration required to inhibit tumor cell growth in KB-3-1 cells | 15341492 |
| KB | IC50 | = | 56.0 | nM | 7.25 | Concentration required to inhibit tumor cell growth in KB-8-5 cells | 15341492 |
| NCI-H1299 | IC50 | = | 83.0 | nM | 7.08 | Inhibitory concentration against NCI-H1299 cells was evaluated | 15341492 |
| HCT-15 | IC50 | = | 132.0 | nM | 6.88 | Inhibitory concentration against HCT-15 cells was evaluated | 15341492 |
| KB | IC50 | = | 1966.0 | nM | 5.71 | 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 | 1 |
| 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