Compound Detail
CHEMBL5804479
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N#CC[C@H]1CC[C@H](n2c(C(=O)NCC3(O)COC3)nc3cnc4[nH]ccc4c32)CC1
Basic Information
| ChEMBL ID | CHEMBL5804479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOSFYCUGTCNTRN-HDJSIYSDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
2.05
ALogP
7
HBA
3
HBD
128.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.05 | 7.05 | 89.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 0.4 | nM | 9.4 | Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 2.1 | nM | 8.68 | Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... | - |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 4.1 | nM | 8.39 | Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 89.7 | nM | 7.05 | Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... | - |
Data from ChEMBL 36 via Core Engine