Compound Detail
CHEMBL3897452
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Basic Information
| ChEMBL ID | CHEMBL3897452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWQIQPRBMMSYCE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
4.86
ALogP
4
HBA
3
HBD
82.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 CHEMBL3885554 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of CDK4/cyclin E (unknown origin) | 27171036 |
| CDK2/Cyclin A2 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of CDK2/cyclin A (unknown origin) | 27171036 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of CDK1/cyclin B (unknown origin) | 27171036 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27171036 | 10.1021/acs.jmedchem.6b00150 | Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 | 1 |
| 27171036 | 10.1021/acs.jmedchem.6b00150 | CDK2/Cyclin A2 | 1 |
| 27171036 | 10.1021/acs.jmedchem.6b00150 | Cyclin-dependent kinase 1/cyclin B1 | 1 |
Data from ChEMBL 36 via Core Engine