Compound Detail
CHEMBL189702
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CCC[C@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL189702 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRKLTEYPEREWJG-LTLWPOLISA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
3.35
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| KB CHEMBL398 | IC50 | 7.72 | 6.98 | 19.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 15.0 | nM | 7.82 | Concentration required to inhibit tumor cell growth in KB-3-1 cells | 15341492 |
| KB | IC50 | = | 19.0 | nM | 7.72 | Concentration required to inhibit tumor cell growth in KB-8-5 cells | 15341492 |
| KB | IC50 | = | 575.0 | nM | 6.24 | 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 |
Data from ChEMBL 36 via Core Engine