Compound Detail
CHEMBL3314282
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O=C([O-])c1cc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH]c(=O)c3)[nH]2)ccc1O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL3314282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOMXWQNXVBNUEW-UHFFFAOYSA-M |
| Parent Compound | CHEMBL3558121 |
| Active Moiety | CHEMBL3558121 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
3.64
ALogP
4
HBA
4
HBD
119.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.43 | 5.43 | 3710.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 5.17 | 5.17 | 6810.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 4.67 | 4.67 | 21400.0 | 1 |
| Casein kinase I isoform delta CHEMBL2828 | IC50 | 4.67 | 4.67 | 21200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 3710.0 | nM | 5.43 | Inhibition of JAK2 (unknown origin) by radiometric assay | 24930833 |
| Mitogen-activated protein kinase 14 | IC50 | = | 6810.0 | nM | 5.17 | Inhibition of p38alpha MAPK (unknown origin) by radiometric assay | 24930833 |
| Casein kinase I isoform delta | IC50 | = | 21200.0 | nM | 4.67 | Inhibition of CK1-delta (unknown origin) by radiometric assay | 24930833 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 21400.0 | nM | 4.67 | Inhibition of JAK3 (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 | 4 |
| 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