Compound Detail
CHEMBL3314284
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O=c1cc(-c2[nH]c(-c3ccc(-c4nnn[n-]4)cc3)nc2-c2ccc(F)cc2)cc[nH]1.[K+]
Basic Information
| ChEMBL ID | CHEMBL3314284 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZPMEQAFSSWIRV-UHFFFAOYSA-M |
| Parent Compound | CHEMBL3558122 |
| Active Moiety | CHEMBL3558122 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
3.42
ALogP
5
HBA
3
HBD
116.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 6.11 | 6.11 | 783.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 5.78 | 5.78 | 1680.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 5.6 | 5.6 | 2530.0 | 1 |
| Casein kinase I isoform delta CHEMBL2828 | IC50 | 4.92 | 4.92 | 12100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 61.0 | nM | 7.21 | Inhibition of JAK2 (unknown origin) by radiometric assay | 24930833 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 783.0 | nM | 6.11 | Inhibition of JAK3 (unknown origin) by radiometric assay | 24930833 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 1680.0 | nM | 5.78 | Inhibition of JAK1 (unknown origin) by radiometric assay | 24930833 |
| Mitogen-activated protein kinase 14 | IC50 | = | 2530.0 | nM | 5.6 | Inhibition of p38alpha MAPK (unknown origin) by radiometric assay | 24930833 |
| Casein kinase I isoform delta | IC50 | = | 12100.0 | nM | 4.92 | 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 | 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