Compound Detail
CHEMBL365487
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C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)CCO)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL365487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPGAAMXWKJXGSM-BHQPJMTKSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
517.7
MW (Da)
3.30
ALogP
5
HBA
3
HBD
110.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.35
Kd 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| KB CHEMBL398 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Tubulin beta-1 chain CHEMBL1915 | Kd | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 45.0 | nM | 7.35 | Concentration required to inhibit tumor cell growth in KB-3-1 cells | 15341492 |
| KB | IC50 | = | 62.0 | nM | 7.21 | Concentration required to inhibit tumor cell growth in KB-8-5 cells | 15341492 |
| Tubulin beta-1 chain | Kd | = | 1000.0 | nM | 6.0 | 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 | KB | 2 |
| 15341492 | 10.1021/jm040056u | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine