Compound Detail
CHEMBL3314280
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O=c1cc(-c2[nH]c(-c3ccc(-c4cn(CCP(=O)([O-])[O-])nn4)cc3)nc2-c2ccc(F)cc2)cc[nH]1.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL3314280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUELAVBBYKKIPZ-UHFFFAOYSA-L |
| Parent Compound | CHEMBL3558118 |
| Active Moiety | CHEMBL3558118 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
506.4
MW (Da)
3.67
ALogP
6
HBA
4
HBD
149.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase I isoform delta CHEMBL2828 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 4.34 | 4.34 | 45500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase I isoform delta | IC50 | = | 10800.0 | nM | 4.97 | Inhibition of CK1-delta (unknown origin) by radiometric assay | 24930833 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 45500.0 | nM | 4.34 | Inhibition of JAK2 (unknown origin) by radiometric assay | 24930833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24930833 | 10.1016/j.bmcl.2014.05.080 | Mitogen-activated protein kinase 14 | 1 |
| 24930833 | 10.1016/j.bmcl.2014.05.080 | Casein kinase I isoform delta | 1 |
| 24930833 | 10.1016/j.bmcl.2014.05.080 | Tyrosine-protein kinase JAK1 | 1 |
| 24930833 | 10.1016/j.bmcl.2014.05.080 | Tyrosine-protein kinase JAK2 | 1 |
| 24930833 | 10.1016/j.bmcl.2014.05.080 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine