Compound Detail
CHEMBL4877547
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Cc1cc(-c2cnn3c(CC[C@H]4C[C@@](C)(O)C4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
Basic Information
| ChEMBL ID | CHEMBL4877547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUPHQWCHLZJYPZ-CGSFZAOMSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
4.88
ALogP
7
HBA
2
HBD
101.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.77
Kd 1 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | Kd | 10.15 | 10.15 | 0.1 | 1 |
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | Kd | = | 0.071 | nM | 10.15 | Binding affinity to wild-type human partial length TTK (N505 to V798 residues) e... | 33248853 |
| Dual specificity protein kinase TTK | IC50 | = | 17.0 | nM | 7.77 | Inhibition of recombinant full-length human TTK using MBP as substrate incubated... | 33248853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33248853 | 10.1016/j.ejmech.2020.113023 | Dual specificity protein kinase TTK | 2 |
Data from ChEMBL 36 via Core Engine