Compound Detail
CHEMBL5962418
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O=C(NCc1ncccn1)c1cccc([C@@H]2C[C@H]2C(=O)Nc2ccc3cncc(C(F)(F)F)c3c2)c1
Basic Information
| ChEMBL ID | CHEMBL5962418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGAOSGWGEUZJCW-PZJWPPBQSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
4.72
ALogP
5
HBA
2
HBD
96.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 7.4 | nM | 8.13 | JAK Kinase Assays: Compounds were prepared in the exact same manner as described... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 15.0 | nM | 7.82 | JAK Kinase Assays: Compounds were prepared in the exact same manner as described... | - |
| Rho-associated protein kinase 1 | IC50 | = | 18.0 | nM | 7.75 | ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... | - |
| Rho-associated protein kinase 2 | IC50 | = | 25.0 | nM | 7.6 | ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... | - |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 230.0 | nM | 6.64 | JAK Kinase Assays: Compounds were prepared in the exact same manner as described... | - |
| Tyrosine-protein kinase JAK1 | IC50 | = | 250.0 | nM | 6.6 | JAK Kinase Assays: Compounds were prepared in the exact same manner as described... | - |
Data from ChEMBL 36 via Core Engine