Compound Detail
CHEMBL391229
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Basic Information
| ChEMBL ID | CHEMBL391229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOXLZSAKRJWFJV-MLPAPPSSSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
3.13
ALogP
6
HBA
2
HBD
88.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| RKO CHEMBL614879 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| HFF CHEMBL614071 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 14.0 | nM | 7.85 | Inhibitory activity against human cyclin-dependent kinase 2 (CDK2) | 11728181 |
| Cyclin-dependent kinase 1 | IC50 | = | 31.0 | nM | 7.51 | Inhibitory activity against human cyclin-dependent kinase 1 (CDK1) | 11728181 |
| RKO | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of RKO tumor cell proliferation | 11728181 |
| Unchecked | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of progression of cells from G1 into S-phase by BrdU incorporation as... | 11728181 |
| SW-620 | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of SW620 tumor cell proliferation | 11728181 |
| MDA-MB-468 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of MDA-MB468 tumor cell proliferation | 11728181 |
| HT-29 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of HT-29 tumor cell proliferation | 11728181 |
| HFF | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of human foreskin fibroblasts (HFF) proliferation | 11728181 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11728181 | 10.1021/jm010117d | Cyclin-dependent kinase 1 | 1 |
| 11728181 | 10.1021/jm010117d | Cyclin-dependent kinase 2 | 1 |
| 11728181 | 10.1021/jm010117d | Unchecked | 1 |
| 11728181 | 10.1021/jm010117d | HFF | 1 |
| 11728181 | 10.1021/jm010117d | HT-29 | 1 |
| 11728181 | 10.1021/jm010117d | MDA-MB-468 | 1 |
| 11728181 | 10.1021/jm010117d | RKO | 1 |
| 11728181 | 10.1021/jm010117d | SW-620 | 1 |
| 17884497 | 10.1016/j.bmcl.2007.07.104 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
Data from ChEMBL 36 via Core Engine