Compound Detail
CHEMBL3313935
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH]c(=O)c3)[nH]2)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL3313935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOCCKASETRICRR-UHFFFAOYSA-M |
| Parent Compound | CHEMBL3558119 |
| Active Moiety | CHEMBL3558119 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
3.94
ALogP
3
HBA
3
HBD
98.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.56 | 6.56 | 274.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 5.53 | 5.53 | 2940.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 4.85 | 4.85 | 14100.0 | 1 |
| Casein kinase I isoform delta CHEMBL2828 | IC50 | 4.61 | 4.61 | 24800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 274.0 | nM | 6.56 | Inhibition of JAK2 (unknown origin) by radiometric assay | 24930833 |
| Mitogen-activated protein kinase 14 | IC50 | = | 2940.0 | nM | 5.53 | Inhibition of p38alpha MAPK (unknown origin) by radiometric assay | 24930833 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of JAK3 (unknown origin) by radiometric assay | 24930833 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 14100.0 | nM | 4.85 | Inhibition of JAK1 (unknown origin) by radiometric assay | 24930833 |
| Casein kinase I isoform delta | IC50 | = | 24800.0 | nM | 4.61 | Inhibition of CK1-delta (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 | Unchecked | 2 |
| 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