Compound Detail
CHEMBL139653
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Basic Information
| ChEMBL ID | CHEMBL139653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PETCVZZPKYJZAU-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
4.89
ALogP
7
HBA
2
HBD
83.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D CHEMBL2095942 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.1 | 7.995 | 8.0 | 2 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 6.78 | 6.78 | 165.0 | 1 |
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 6.68 | 6.68 | 209.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.67 | 6.67 | 213.0 | 1 |
| Fibroblast growth factor receptor CHEMBL2095217 | IC50 | 5.06 | 5.06 | 8620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D | IC50 | = | 8.0 | nM | 8.1 | Inhibition of Cyclin-dependent kinase 4-cyclin D | 11101352 |
| Unchecked | IC50 | = | 8.0 | nM | 8.1 | Inhibition of CDK4/Cyclin D (unknown origin) expressed in baculovirus infected i... | 35485642 |
| Unchecked | IC50 | = | 13.0 | nM | 7.89 | Inhibition of CDK6/Cyclin D (unknown origin) expressed in baculovirus infected i... | 35485642 |
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 165.0 | nM | 6.78 | Inhibition of Cyclin-dependent kinase 2-cyclin E | 11101352 |
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 209.0 | nM | 6.68 | Inhibition of Cyclin-dependent kinase 2-cyclin A | 11101352 |
| HCT-116 | IC50 | = | 213.0 | nM | 6.67 | Inhibition of HCT116 human colon carcinoma cell proliferation | 11101352 |
| Fibroblast growth factor receptor | IC50 | = | 8620.0 | nM | 5.06 | Inhibition of Fibroblast growth factor receptor (FGFr) | 11101352 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35485642 | 10.1021/acs.jmedchem.1c02064 | Unchecked | 2 |
| 11101352 | 10.1021/jm000271k | Cyclin-dependent kinase 4/cyclin D | 1 |
| 11101352 | 10.1021/jm000271k | Cyclin-dependent kinase 1/cyclin B | 1 |
| 11101352 | 10.1021/jm000271k | Cyclin-dependent kinase 2/cyclin A | 1 |
| 11101352 | 10.1021/jm000271k | Cyclin-dependent kinase 2/cyclin E | 1 |
| 11101352 | 10.1021/jm000271k | Fibroblast growth factor receptor | 1 |
| 11101352 | 10.1021/jm000271k | HCT-116 | 1 |
| 19954867 | 10.1016/j.ejmech.2009.11.020 | Cyclin-dependent kinase 4 | 1 |
Data from ChEMBL 36 via Core Engine