Compound Detail
CHEMBL5560831
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CC(C)C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C#Cc4ccc(-c5ccccc5)cc4)c3c2)c1
Basic Information
| ChEMBL ID | CHEMBL5560831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKRNMLIGWNEDPI-NDEPHWFRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
6.44
ALogP
4
HBA
2
HBD
76.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase CLK2 CHEMBL4225 | IC50 | 7.45 | 7.45 | 35.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase CLK2 | IC50 | = | 35.5 | nM | 7.45 | Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP | 38500250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38500250 | 10.1021/acs.jmedchem.3c02092 | Dual specificity protein kinase CLK2 | 1 |
| 38500250 | 10.1021/acs.jmedchem.3c02092 | Dual specificity protein kinase CLK3 | 1 |
| 38500250 | 10.1021/acs.jmedchem.3c02092 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
Data from ChEMBL 36 via Core Engine