Compound Detail
CHEMBL101801
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Basic Information
| ChEMBL ID | CHEMBL101801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBKLJTXDSBEVRV-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
3.26
ALogP
8
HBA
3
HBD
145.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.47
Ki 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 34.0 | nM | 7.47 | Inhibition of Cyclin-dependent kinase 2 (CDK2) at 12.5 uM ATP | 12941338 |
| Cyclin-dependent kinase 1 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of Cyclin-dependent kinase 1 (CDK1) at 12.5 uM ATP | 12941338 |
| Cyclin-dependent kinase 2 | Ki | = | 2400.0 | nM | 5.62 | Inhibition of CDK2 | 16913703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12941338 | 10.1016/s0960-894x(03)00651-6 | Cyclin-dependent kinase 1 | 1 |
| 12941338 | 10.1016/s0960-894x(03)00651-6 | Cyclin-dependent kinase 2 | 1 |
| 16913703 | 10.1021/jm060190+ | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine