Compound Detail
CHEMBL181293
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CCN[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N(C)C)cc3)n3ncc(C(C)C)c3n2)CC1
Basic Information
| ChEMBL ID | CHEMBL181293 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGHCWGJHYFQFOG-WGSAOQKQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.7
MW (Da)
4.18
ALogP
8
HBA
3
HBD
103.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 61.0 | nM | 7.21 | Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the pre... | 15686876 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15686876 | 10.1016/j.bmcl.2004.12.073 | Cyclin-dependent kinase 2 | 1 |
| 15686876 | 10.1016/j.bmcl.2004.12.073 | Glycogen synthase kinase-3 beta | 1 |
| 15686876 | 10.1016/j.bmcl.2004.12.073 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine