Compound Detail
CHEMBL1964249
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COCCOCCOCCOCCN(C)S(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
Basic Information
| ChEMBL ID | CHEMBL1964249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMOZPNFTPZCWKP-FXBPSFAMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
3.02
ALogP
10
HBA
2
HBD
128.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| 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 2 CHEMBL301 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 1.0 | nM | 9.0 | Inhibitory activity against human cyclin-dependent kinase 2 (CDK2) | 11728181 |
| Cyclin-dependent kinase 1 | IC50 | = | 45.0 | nM | 7.35 | Inhibitory activity against human cyclin-dependent kinase 1 (CDK1) | 11728181 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11728181 | 10.1021/jm010117d | Cyclin-dependent kinase 1 | 1 |
| 11728181 | 10.1021/jm010117d | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine