Compound Detail
CHEMBL1906448
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Basic Information
| ChEMBL ID | CHEMBL1906448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSKDXALGDBAGSA-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
334.2
MW (Da)
3.62
ALogP
4
HBA
0
HBD
47.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.56
Kd 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 7.56 | 7.56 | 27.4 | 1 |
| CDK2/Cyclin O CHEMBL4106152 | IC50 | 6.97 | 6.97 | 108.0 | 1 |
| CDK2/Cyclin A1 CHEMBL3038470 | IC50 | 6.87 | 6.87 | 134.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | Kd | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 27.4 | nM | 7.56 | Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate prein... | 33550184 |
| CDK2/Cyclin O | IC50 | = | 108.0 | nM | 6.97 | Inhibition of CDK2/Cyclin-O (unknown origin) using histone H1 as substrate prein... | 33550184 |
| CDK2/Cyclin A1 | IC50 | = | 134.0 | nM | 6.87 | Inhibition of CDK2/Cyclin A1 (unknown origin) using histone H1 as substrate prei... | 33550184 |
| CDK2/Cyclin A2 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174... | 33550184 |
| Cyclin-dependent kinase 2 | Kd | = | 5000.0 | nM | 5.3 | Binding affinity to T7-tagged CDK2 (unknown origin) expressed in bacteriophage i... | 33550184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33550184 | 10.1016/j.ejmech.2021.113232 | ADMET | 5 |
| 33550184 | 10.1016/j.ejmech.2021.113232 | CDK2/Cyclin A2 | 1 |
| 33550184 | 10.1016/j.ejmech.2021.113232 | CDK2/Cyclin A1 | 1 |
| 33550184 | 10.1016/j.ejmech.2021.113232 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 33550184 | 10.1016/j.ejmech.2021.113232 | CDK2/Cyclin O | 1 |
| 33550184 | 10.1016/j.ejmech.2021.113232 | Cyclin-dependent kinase 2 | 1 |
| 33550184 | 10.1016/j.ejmech.2021.113232 | MCF7 | 1 |
| 33550184 | 10.1016/j.ejmech.2021.113232 | Heat shock protein HSP90 | 1 |
Data from ChEMBL 36 via Core Engine