Compound Detail
CHEMBL361833
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N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncc(Br)c3n2)CC1
Basic Information
| ChEMBL ID | CHEMBL361833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZVRXEGFMOGBKP-QAQDUYKDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
541.5
MW (Da)
4.75
ALogP
8
HBA
3
HBD
114.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 16.0 | nM | 7.8 | Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the pre... | 15686876 |
| Glycogen synthase kinase-3 beta | IC50 | = | 5300.0 | nM | 5.28 | Inhibitory concentration for Glycogen synthase kinase-3 beta was determined in t... | 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