Compound Detail
CHEMBL3965904
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CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc4c(c3)CNC4=O)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL3965904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZZCJPNLVAXXNC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
2.61
ALogP
8
HBA
3
HBD
155.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 0.1 | nM | 10.0 | HTRF Biochemical Assay: The reactions employed a common peptide substrate, LCB-E... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 2.0 | nM | 8.7 | HTRF Biochemical Assay: The reactions employed a common peptide substrate, LCB-E... | - |
Data from ChEMBL 36 via Core Engine