Compound Detail
CHEMBL5397510
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COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc(OC)c(OC)c3)n[nH]c2n1
Basic Information
| ChEMBL ID | CHEMBL5397510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APIFUYIAGVGPMS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
587.7
MW (Da)
5.64
ALogP
10
HBA
2
HBD
109.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.31 | 8.31 | 4.8 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.9 | 5.9 | 1268.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 4.842 | nM | 8.31 | Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate... | 37037136 |
| MDA-MB-468 | IC50 | = | 1268.0 | nM | 5.9 | 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 | 2 |
| 37037136 | 10.1016/j.ejmech.2023.115334 | MDA-MB-468 | 2 |
| 37037136 | 10.1016/j.ejmech.2023.115334 | MDA-MB-231 | 1 |
| 37037136 | 10.1016/j.ejmech.2023.115334 | MCF7 | 1 |
| 37037136 | 10.1016/j.ejmech.2023.115334 | MV4-11 | 1 |
| 37037136 | 10.1016/j.ejmech.2023.115334 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine