Compound Detail
CHEMBL3314279
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CCOP(=O)(CCn1cc(-c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4cc[nH]c(=O)c4)[nH]3)cc2)nn1)OCC
Basic Information
| ChEMBL ID | CHEMBL3314279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPOVKIPGQXHUQC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
562.5
MW (Da)
5.76
ALogP
8
HBA
2
HBD
127.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 4.62 | 4.62 | 23900.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 4.43 | 4.43 | 37400.0 | 1 |
| Casein kinase I isoform delta CHEMBL2828 | IC50 | 4.35 | 4.35 | 44300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of JAK2 (unknown origin) by radiometric assay | 24930833 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 23900.0 | nM | 4.62 | Inhibition of JAK1 (unknown origin) by radiometric assay | 24930833 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 37400.0 | nM | 4.43 | Inhibition of JAK3 (unknown origin) by radiometric assay | 24930833 |
| Casein kinase I isoform delta | IC50 | = | 44300.0 | nM | 4.35 | 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