Compound Detail
CHEMBL5092400
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CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-n5ccc(CO)n5)cc4F)cc3n2)CC1
Basic Information
| ChEMBL ID | CHEMBL5092400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQFRBBNJBIHVDS-AREMUKBSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
3.74
ALogP
8
HBA
3
HBD
99.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 5/CDK5 activator 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p2... | 35143203 |
| CDK2/Cyclin A2 | IC50 | = | 65.0 | nM | 7.19 | Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/Cy... | 35143203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35143203 | 10.1021/acs.jmedchem.1c02069 | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 35143203 | 10.1021/acs.jmedchem.1c02069 | CDK2/Cyclin A2 | 1 |
| 35143203 | 10.1021/acs.jmedchem.1c02069 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine