Compound Detail
CHEMBL4853927
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CCC(=O)N1CC[C@H](n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
Basic Information
| ChEMBL ID | CHEMBL4853927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFNLFZMBIFONJN-FQEVSTJZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
2.79
ALogP
9
HBA
1
HBD
95.8
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | Kd | 6.84 | 6.84 | 145.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | Kd | = | 145.0 | nM | 6.84 | 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