Compound Detail
CHEMBL5821989
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COc1cc(C(=O)NC2COC2)ccc1Nc1nc(OC2CCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
Basic Information
| ChEMBL ID | CHEMBL5821989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXMLNXWIFJZEJN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
4.89
ALogP
9
HBA
3
HBD
136.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase CLK2 CHEMBL4225 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Dual specificity protein kinase CLK1 CHEMBL4224 | IC50 | 6.28 | 6.28 | 526.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase CLK2 | IC50 | = | 5.92 | nM | 8.23 | Radioactivity Based Kinase Assay: The kinase activity is measured using a radioa... | - |
| Dual specificity protein kinase TTK | IC50 | = | 7.0 | nM | 8.15 | Radioactivity Based Kinase Assay: The kinase activity is measured using a radioa... | - |
| Dual specificity protein kinase CLK1 | IC50 | = | 526.0 | nM | 6.28 | Radioactivity Based Kinase Assay: The kinase activity is measured using a radioa... | - |
Data from ChEMBL 36 via Core Engine