Compound Detail
CHEMBL185704
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CCOC(=O)/C(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
Basic Information
| ChEMBL ID | CHEMBL185704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLJKLFWRIJTRKB-BHQPJMTKSA-N |
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
501.7
MW (Da)
4.08
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.0
Kd 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 9.0 | 8.575 | 1.0 | 2 |
| LOX IMVI CHEMBL614096 | IC50 | 7.86 | 7.86 | 13.9 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| KB CHEMBL398 | IC50 | 6.3 | 6.015 | 499.0 | 2 |
| HCT-15 CHEMBL612263 | IC50 | 6.24 | 6.24 | 575.0 | 1 |
| Tubulin beta-1 chain CHEMBL1915 | Kd | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 1.0 | nM | 9.0 | Antimitotic activity against human MCF7 cells expressing p53 mutant by MTT assay | 12608848 |
| MCF7 | IC50 | = | 7.0 | nM | 8.15 | Cytotoxicity activity against human MCF7 cells expressing p53 mutant by MTT assa... | 12608848 |
| LOX IMVI | IC50 | = | 13.9 | nM | 7.86 | Inhibitory concentration against Lox melanoma cells | 15341492 |
| NON-PROTEIN TARGET | IC50 | = | 34.0 | nM | 7.47 | Concentration required to inhibit tumor cell growth in KB-3-1 cells | 15341492 |
| NCI-H1299 | IC50 | = | 100.0 | nM | 7.0 | Inhibitory concentration against NCI-H1299 cells was evaluated | 15341492 |
| KB | IC50 | = | 499.0 | nM | 6.3 | Concentration required to inhibit tumor cell growth in KB-8-5 cells | 15341492 |
| HCT-15 | IC50 | = | 575.0 | nM | 6.24 | Inhibitory concentration against HCT-15 cells was evaluated | 15341492 |
| KB | IC50 | = | 1870.0 | nM | 5.73 | Concentration required to inhibit tumor cell growth in KB-V1 cells | 15341492 |
| Tubulin beta-1 chain | Kd | = | 4000.0 | nM | 5.4 | 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 | KB | 2 |
| 12608848 | 10.1021/np020375t | MCF7 | 2 |
| 15341492 | 10.1021/jm040056u | NON-PROTEIN TARGET | 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