Compound Detail
CHEMBL364121
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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)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL364121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXRDAMYRXLDSEK-PSRNMDMQSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
479.7
MW (Da)
4.23
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.41
Kd 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| KB CHEMBL398 | IC50 | 8.24 | 7.525 | 5.7 | 2 |
| Tubulin beta-1 chain CHEMBL1915 | Kd | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3.9 | nM | 8.41 | Concentration required to inhibit tumor cell growth in KB-3-1 cells | 15341492 |
| KB | IC50 | = | 5.7 | nM | 8.24 | Concentration required to inhibit tumor cell growth in KB-8-5 cells | 15341492 |
| KB | IC50 | = | 155.0 | nM | 6.81 | Concentration required to inhibit tumor cell growth in KB-V1 cells | 15341492 |
| Tubulin beta-1 chain | Kd | = | 1200.0 | nM | 5.92 | 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 | Rattus norvegicus | 2 |
| 15341492 | 10.1021/jm040056u | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine