Compound Detail
CHEMBL5429411
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COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nc(-n2ccc(C(=O)Nc3c(C)cccc3C)c2)c2cn[nH]c2n1
Basic Information
| ChEMBL ID | CHEMBL5429411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAHUSWADWZNMFA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
579.7
MW (Da)
4.43
ALogP
9
HBA
3
HBD
133.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.07 | 8.07 | 8.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 8.516 | nM | 8.07 | Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate... | 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