Compound Detail
CHEMBL5176598
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CN1CC[C@@H](c2c(O)cc(O)c3c2OC(Oc2cccc(Cl)c2)CC3=O)[C@@H](O)C1
Basic Information
| ChEMBL ID | CHEMBL5176598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGIQYONUNMHGRC-GTDUKUAFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
419.9
MW (Da)
2.90
ALogP
7
HBA
3
HBD
99.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.89 | 9.285 | 0.1 | 2 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.13 | nM | 9.89 | Inhibition of CDK1/Cyclin B (unknown origin) | 35485642 |
| Unchecked | IC50 | = | 2.11 | nM | 8.68 | Inhibition of CDK2/Cyclin E (unknown origin) | 35485642 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 6.15 | nM | 8.21 | Inhibition of CDK4/Cyclin D1 (unknown origin) | 35485642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35485642 | 10.1021/acs.jmedchem.1c02064 | Unchecked | 2 |
| 35485642 | 10.1021/acs.jmedchem.1c02064 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
Data from ChEMBL 36 via Core Engine