Compound Detail
CHEMBL188372
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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)c1ccc(OC)cc1
Basic Information
| ChEMBL ID | CHEMBL188372 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USUCTYFCBKXWCD-AEVAFVADSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
503.7
MW (Da)
3.61
ALogP
5
HBA
3
HBD
108.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.96
Kd 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LOX IMVI CHEMBL614096 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.85 | 8.495 | 1.4 | 2 |
| KB CHEMBL398 | IC50 | 8.39 | 7.615 | 4.1 | 2 |
| HCT-15 CHEMBL612263 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Tubulin beta-1 chain CHEMBL1915 | Kd | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LOX IMVI | IC50 | = | 1.1 | nM | 8.96 | Inhibitory concentration against Lox melanoma cells | 15341492 |
| NON-PROTEIN TARGET | IC50 | = | 1.4 | nM | 8.85 | Concentration required to inhibit tumor cell growth in KB-3-1 cells | 15341492 |
| KB | IC50 | = | 4.1 | nM | 8.39 | Concentration required to inhibit tumor cell growth in KB-8-5 cells | 15341492 |
| HCT-15 | IC50 | = | 6.9 | nM | 8.16 | Inhibitory concentration against HCT-15 cells was evaluated | 15341492 |
| NON-PROTEIN TARGET | IC50 | = | 7.3 | nM | 8.14 | Inhibitory concentration against S1 cells was evaluated | 15341492 |
| NCI-H1299 | IC50 | = | 10.0 | nM | 8.0 | Inhibitory concentration against NCI-H1299 cells was evaluated | 15341492 |
| KB | IC50 | = | 143.0 | nM | 6.84 | Concentration required to inhibit tumor cell growth in KB-V1 cells | 15341492 |
| Tubulin beta-1 chain | Kd | = | 700.0 | nM | 6.16 | Binding affinity towards tubulin | 15341492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341492 | 10.1021/jm040056u | Tubulin beta-1 chain | 2 |
| 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 | LOX IMVI | 1 |
| 15341492 | 10.1021/jm040056u | NCI-H1299 | 1 |
| 15341492 | 10.1021/jm040056u | HCT-15 | 1 |
Data from ChEMBL 36 via Core Engine