Compound Detail
CHEMBL5868118
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CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]cc(Br)c3c2n1[C@H]1CC[C@H](CC#N)CC1
Basic Information
| ChEMBL ID | CHEMBL5868118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUGQKFFWYKHRCI-HDJSIYSDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
487.4
MW (Da)
3.75
ALogP
6
HBA
3
HBD
119.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.78 | 7.78 | 16.6 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.37 | 7.37 | 42.3 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 6.74 | 6.74 | 182.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 3.4 | nM | 8.47 | Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 16.6 | nM | 7.78 | Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 42.3 | nM | 7.37 | Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... | - |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 182.0 | nM | 6.74 | Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... | - |
Data from ChEMBL 36 via Core Engine