Compound Detail
CHEMBL47302
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Basic Information
| ChEMBL ID | CHEMBL47302 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTFDMGIBHFQWKB-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
206.3
MW (Da)
1.80
ALogP
5
HBA
1
HBD
64.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.4
IC50 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 6.4 | 5.795 | 396.0 | 2 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 5.19 | 5.19 | 6456.5 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 5.19 | 5.19 | 6500.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | Ki | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | Ki | = | 396.0 | nM | 6.4 | Inhibition of CDK2 (unknown origin) | 30543440 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 6456.54 | nM | 5.19 | Inhibition of CDK2/Cyclin E (unknown origin) | 26741853 |
| Cyclin-dependent kinase 2 | Ki | = | 6500.0 | nM | 5.19 | Inhibitory activity against human CDK2 (Cyclin dependent kinase 2) | 15027857 |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 6500.0 | nM | 5.19 | Inhibition of recombinant human His6-tagged CDK2/cyclin E expressed in baculovir... | 27171036 |
| Cyclin-dependent kinase 4 | Ki | = | 16000.0 | nM | 4.8 | Inhibitory activity against human CDK4 (Cyclin dependent kinase 4) | 15027857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15027857 | 10.1021/jm0309957 | Cyclin-dependent kinase 2 | 1 |
| 15027857 | 10.1021/jm0309957 | Cyclin-dependent kinase 4 | 1 |
| 15027857 | 10.1021/jm0309957 | Homo sapiens | 1 |
| 26741853 | 10.1016/j.ejmech.2015.12.023 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 27171036 | 10.1021/acs.jmedchem.6b00150 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 30543440 | 10.1021/acs.jmedchem.8b01469 | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine