Compound Detail
CHEMBL190096
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Basic Information
| ChEMBL ID | CHEMBL190096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWESTUDJJGQKRI-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
3.54
ALogP
9
HBA
2
HBD
101.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D CHEMBL2095942 | IC50 | 8.22 | 8.22 | 6.0 | 2 |
| MDA-MB-435 CHEMBL614697 | IC50 | 6.77 | 6.77 | 170.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D | IC50 | = | 6.0 | nM | 8.22 | Inhibition of [32P]ATP binding to Cyclin dependant kinase 4-cyclin D | 15801830 |
| Cyclin-dependent kinase 4/cyclin D | IC50 | = | 6.0 | nM | 8.22 | Inhibition of Cyclin-dependent kinase 4-cyclinD | 15801831 |
| MDA-MB-435 | IC50 | = | 170.0 | nM | 6.77 | In vitro inhibitory concentration is measured by the incorporation of [14C]thymi... | 15801830 |
| MDA-MB-435 | IC50 | = | 170.0 | nM | 6.77 | In vitro inhibitory concentration was measured by the incorporation of [14C]thym... | 15801831 |
| HCT-116 | IC50 | = | 830.0 | nM | 6.08 | In vitro inhibitory concentration is measured by the incorporation of [14C]thymi... | 15801830 |
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of Cyclin dependent kinase 2-cyclin A | 15801831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15801830 | 10.1021/jm049355+ | Cyclin-dependent kinase 4/cyclin D | 1 |
| 15801830 | 10.1021/jm049355+ | Cyclin-dependent kinase 1/cyclin B | 1 |
| 15801830 | 10.1021/jm049355+ | Cyclin-dependent kinase 2/cyclin A | 1 |
| 15801830 | 10.1021/jm049355+ | Cyclin-dependent kinase 2/cyclin E | 1 |
| 15801830 | 10.1021/jm049355+ | HCT-116 | 1 |
| 15801830 | 10.1021/jm049355+ | MDA-MB-435 | 1 |
| 15801831 | 10.1021/jm049354h | Cyclin-dependent kinase 4/cyclin D | 1 |
| 15801831 | 10.1021/jm049354h | Cyclin-dependent kinase 2/cyclin A | 1 |
| 15801831 | 10.1021/jm049354h | MDA-MB-435 | 1 |
| 15801831 | 10.1021/jm049354h | MDA-MB-468 | 1 |
Data from ChEMBL 36 via Core Engine