Compound Detail
CHEMBL2048080
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COc1cc(N2CCC(CC(=O)N3CCC(N(C)C)C3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
Basic Information
| ChEMBL ID | CHEMBL2048080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLEMLZUFCSHGAE-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
575.8
MW (Da)
4.62
ALogP
9
HBA
3
HBD
114.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
EC50 1 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| HCT-116 CHEMBL394 | EC50 | 7.01 | 7.01 | 97.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 7.0 | nM | 8.15 | Inhibition of Mps1 | 22632936 |
| HCT-116 | IC50 | = | 59.0 | nM | 7.23 | Cytotoxicity against human HCT116 cells | 22632936 |
| HCT-116 | EC50 | = | 97.0 | nM | 7.01 | Cell cycle arrest in human HCT116 cells assessed as G2 checkpoint inhibition by ... | 22632936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22632936 | 10.1016/j.bmcl.2012.04.131 | HCT-116 | 2 |
| 22632936 | 10.1016/j.bmcl.2012.04.131 | Dual specificity protein kinase TTK | 1 |
| 22632936 | 10.1016/j.bmcl.2012.04.131 | No relevant target | 1 |
| 22632936 | 10.1016/j.bmcl.2012.04.131 | ADMET | 1 |
| 22632936 | 10.1016/j.bmcl.2012.04.131 | Liver | 1 |
Data from ChEMBL 36 via Core Engine