Compound Detail
CHEMBL5744973
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N#CC[C@H]1CC[C@H](n2c(CC(=O)Nc3ccc(CO)cc3)nc3cnc4[nH]ccc4c32)CC1
Basic Information
| ChEMBL ID | CHEMBL5744973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMDPPQPEXWEBHM-RUCARUNLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
4.23
ALogP
6
HBA
3
HBD
119.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 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 | 9.22 | 9.22 | 0.6 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.88 | 7.88 | 13.3 | 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 | Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 0.6 | nM | 9.22 | Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... | - |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 0.9 | nM | 9.05 | Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 13.3 | nM | 7.88 | Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... | - |
Data from ChEMBL 36 via Core Engine