Compound Detail
CHEMBL188682
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CC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL188682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBBGZCKVVWHQKT-DPULPPKLSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
487.7
MW (Da)
3.99
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.27 | 8.225 | 5.4 | 2 |
| LOX IMVI CHEMBL614096 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| KB CHEMBL398 | IC50 | 7.85 | 7.07 | 14.0 | 2 |
| NCI-H1299 CHEMBL612255 | IC50 | 7.71 | 7.71 | 19.3 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 7.68 | 7.68 | 20.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 5.4 | nM | 8.27 | Concentration required to inhibit tumor cell growth in KB-3-1 cells | 15341492 |
| LOX IMVI | IC50 | = | 6.3 | nM | 8.2 | Inhibitory concentration against Lox melanoma cells | 15341492 |
| NON-PROTEIN TARGET | IC50 | = | 6.6 | nM | 8.18 | Inhibitory concentration against KM20 cells was evaluated | 15341492 |
| KB | IC50 | = | 14.0 | nM | 7.85 | Concentration required to inhibit tumor cell growth in KB-8-5 cells | 15341492 |
| NCI-H1299 | IC50 | = | 19.3 | nM | 7.71 | Inhibitory concentration against NCI-H1299 cells was evaluated | 15341492 |
| HCT-15 | IC50 | = | 20.8 | nM | 7.68 | Inhibitory concentration against HCT-15 cells was evaluated | 15341492 |
| KB | IC50 | = | 513.0 | nM | 6.29 | Concentration required to inhibit tumor cell growth in KB-V1 cells | 15341492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341492 | 10.1021/jm040056u | Rattus norvegicus | 2 |
| 15341492 | 10.1021/jm040056u | NON-PROTEIN TARGET | 2 |
| 15341492 | 10.1021/jm040056u | KB | 2 |
| 15341492 | 10.1021/jm040056u | Tubulin beta-1 chain | 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