Compound Detail
CHEMBL8817
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CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H](O)C1
Basic Information
| ChEMBL ID | CHEMBL8817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIIVYFLTOXDAOV-PXAZEXFGSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
401.9
MW (Da)
3.30
ALogP
6
HBA
3
HBD
94.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of GST-tagged human CDK1 expressed in baculovirus expression system u... | 35235745 |
| Cyclin-dependent kinase 4 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of GST-tagged human CDK4 expressed in baculovirus expression system u... | 35235745 |
| Cyclin-dependent kinase 2 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of GST-tagged human CDK2 expressed in baculovirus expression system u... | 35235745 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35235745 | 10.1021/acs.jmedchem.1c02190 | Cyclin-dependent kinase 1 | 1 |
| 35235745 | 10.1021/acs.jmedchem.1c02190 | Cyclin-dependent kinase 2 | 1 |
| 35235745 | 10.1021/acs.jmedchem.1c02190 | Cyclin-dependent kinase 4 | 1 |
| 35235745 | 10.1021/acs.jmedchem.1c02190 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine