Compound Detail
CHEMBL4874692
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CCC(=O)N[C@H]1CC[C@@H](n2c(=O)cc(CC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
Basic Information
| ChEMBL ID | CHEMBL4874692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILHROJYJZFVWHC-SZPZYZBQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
547.7
MW (Da)
3.87
ALogP
9
HBA
2
HBD
104.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | Kd | 8.82 | 8.82 | 1.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | Kd | = | 1.5 | nM | 8.82 | Binding affinity to wild-type human partial length TTK (N505 to V798 residues) e... | 33248853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33248853 | 10.1016/j.ejmech.2020.113023 | Dual specificity protein kinase TTK | 1 |
Data from ChEMBL 36 via Core Engine