Compound Detail
CHEMBL5771797
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CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL5771797 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDGTUAFFLKCKEE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
5.04
ALogP
8
HBA
3
HBD
127.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.61 | 8.61 | 2.5 | 1 |
| Dual specificity protein kinase CLK2 CHEMBL4225 | IC50 | 7.4 | 7.4 | 40.1 | 1 |
| Dual specificity protein kinase CLK1 CHEMBL4224 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 2.45 | nM | 8.61 | Radioactivity Based Kinase Assay: The kinase activity is measured using a radioa... | - |
| Dual specificity protein kinase CLK2 | IC50 | = | 40.1 | nM | 7.4 | Radioactivity Based Kinase Assay: The kinase activity is measured using a radioa... | - |
| Dual specificity protein kinase CLK1 | IC50 | = | 220.0 | nM | 6.66 | Radioactivity Based Kinase Assay: The kinase activity is measured using a radioa... | - |
Data from ChEMBL 36 via Core Engine