Compound Detail
CHEMBL149834
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Basic Information
| ChEMBL ID | CHEMBL149834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBKXLPOHQNEBHD-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
2.91
ALogP
6
HBA
3
HBD
113.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 7.92 | 7.885 | 12.0 | 2 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.89 | 7.795 | 13.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| AG1523 CHEMBL614268 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 12.0 | nM | 7.92 | Compound was evaluated for inhibition of Cyclin-dependent kinase 2-cyclin E | 12431050 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 13.0 | nM | 7.89 | Inhibitory concentration against Cyclin-dependent kinase 4-cyclin D1 | 12431051 |
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 14.0 | nM | 7.85 | Inhibitory concentration against Cyclin-dependent kinase 2-cyclin E | 12431051 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 20.0 | nM | 7.7 | Compound was evaluated for 50% inhibition of Cyclin-dependent kinase 4-cyclin D1 | 12431050 |
| HCT-116 | IC50 | = | 70.0 | nM | 7.16 | Toxicity tested against transformed human colon cancer cell line (HCT116) | 12431050 |
| AG1523 | IC50 | = | 600.0 | nM | 6.22 | Toxicity tested against normal human fibroblast cell line (AG1523) | 12431050 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12431050 | 10.1021/jm020171+ | HCT-116 | 2 |
| 12431050 | 10.1021/jm020171+ | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 12431050 | 10.1021/jm020171+ | Cyclin-dependent kinase 2/cyclin E | 1 |
| 12431050 | 10.1021/jm020171+ | AG1523 | 1 |
| 12431051 | 10.1021/jm0201722 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 12431051 | 10.1021/jm0201722 | Cyclin-dependent kinase 2/cyclin E | 1 |
Data from ChEMBL 36 via Core Engine