Compound Detail
CHEMBL5428851
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CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCOCC5)cc4OC)nc4[nH]ncc34)cc2C1=O
Basic Information
| ChEMBL ID | CHEMBL5428851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJAXRIIGTDDAGE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
592.7
MW (Da)
5.20
ALogP
9
HBA
2
HBD
113.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 6.18 | 6.18 | 663.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 6.14 | nM | 8.21 | Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate... | 37037136 |
| MDA-MB-468 | IC50 | = | 663.0 | nM | 6.18 | Antiproliferative activity against human MDA-MB-468 cells assessed inhibition of... | 37037136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37037136 | 10.1016/j.ejmech.2023.115334 | Dual specificity protein kinase TTK | 1 |
| 37037136 | 10.1016/j.ejmech.2023.115334 | MDA-MB-468 | 1 |
Data from ChEMBL 36 via Core Engine