Compound Detail
CHEMBL354634
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COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@@H](O)[C@@H](N)[C@@H](C)O)c21
Basic Information
| ChEMBL ID | CHEMBL354634 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAKYKJWUUUKCCW-MPLBGYFPSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
385.4
MW (Da)
1.08
ALogP
5
HBA
5
HBD
120.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 8.52 | 8.52 | 3.0 | 2 |
| SW480 CHEMBL612544 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 3.0 | nM | 8.52 | In vitro inhibition of recombinant Cyclin Dependent Kinase-2/Cyclin E. | 15012993 |
| Cyclin-dependent kinase 2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of CDK2 (unknown origin) | 30543440 |
| Cyclin-dependent kinase 2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of CDK2 (unknown origin) in presence of ATP | 27543880 |
| SW480 | IC50 | = | 140.0 | nM | 6.85 | In vitro inhibition of SW480 (human colon cancer) cell proliferation. | 15012993 |
| MDA-MB-435 | IC50 | = | 400.0 | nM | 6.4 | In vitro inhibition of MDA MB 435 (human breast cancer) cell proliferation. | 15012993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15012993 | 10.1016/j.bmcl.2003.12.009 | Cyclin-dependent kinase 2/cyclin E | 1 |
| 15012993 | 10.1016/j.bmcl.2003.12.009 | MDA-MB-435 | 1 |
| 15012993 | 10.1016/j.bmcl.2003.12.009 | SW480 | 1 |
| 30543440 | 10.1021/acs.jmedchem.8b01469 | Cyclin-dependent kinase 2 | 1 |
| 27543880 | 10.1016/j.ejmech.2016.08.011 | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine