Compound Detail
CHEMBL5081601
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COc1c2c(nn1C)CN(C(C)C)C(=O)CCCn1cc(c(C(F)(F)F)n1)-c1c[nH]c3ncc-2cc13
Basic Information
| ChEMBL ID | CHEMBL5081601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEAUISSAHDPODS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
4.39
ALogP
7
HBA
1
HBD
93.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543 | IC50 | 6.84 | 6.84 | 146.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | IC50 | = | 86.0 | nM | 7.07 | Inhibition of DYRK1A (unknown origin) measured after 6 hrs in presence of ATP by... | 35450378 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1B | IC50 | = | 146.0 | nM | 6.84 | Inhibition of DYRK1B (unknown origin) measured after 6 hrs in presence of ATP by... | 35450378 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35450378 | 10.1021/acsmedchemlett.1c00630 | CAL-27 | 7 |
| 35450378 | 10.1021/acsmedchemlett.1c00630 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| 35450378 | 10.1021/acsmedchemlett.1c00630 | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 1 |
Data from ChEMBL 36 via Core Engine