Compound Detail
CHEMBL3314274
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CCOP(=O)(CCn1cc(-c2ccn3c(-c4ccnc(SC)n4)c(-c4ccc(F)cc4)nc3n2)nn1)OCC
Basic Information
| ChEMBL ID | CHEMBL3314274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBUBDEOFMHAIPS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
568.6
MW (Da)
5.24
ALogP
12
HBA
0
HBD
122.2
PSA (Ų)
0.12
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Casein kinase I isoform delta CHEMBL2828 | IC50 | 4.67 | 4.67 | 21400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of p38alpha MAPK (unknown origin) by radiometric assay | 24930833 |
| Casein kinase I isoform delta | IC50 | = | 21400.0 | nM | 4.67 | 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