Compound Detail
CHEMBL5410919
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CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C(F)(F)F)cn2)[C@H](C)C1
Basic Information
| ChEMBL ID | CHEMBL5410919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKGFJEYTXFUJSB-UKRRQHHQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
3.80
ALogP
5
HBA
3
HBD
85.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.73 | 8.73 | 1.9 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.88 | 7.88 | 13.1 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 7.5 | 7.5 | 31.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 1.86 | nM | 8.73 | Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate inc... | 38031930 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 9.11 | nM | 8.04 | Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate inc... | 38031930 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 13.1 | nM | 7.88 | Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate inc... | 38031930 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 31.6 | nM | 7.5 | Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate inc... | 38031930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38031930 | 10.1021/acs.jmedchem.3c01712 | Unchecked | 6 |
| 38031930 | 10.1021/acs.jmedchem.3c01712 | BaF3 | 4 |
| 38031930 | 10.1021/acs.jmedchem.3c01712 | Tyrosine-protein kinase JAK3 | 1 |
| 38031930 | 10.1021/acs.jmedchem.3c01712 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 38031930 | 10.1021/acs.jmedchem.3c01712 | Tyrosine-protein kinase JAK1 | 1 |
| 38031930 | 10.1021/acs.jmedchem.3c01712 | Tyrosine-protein kinase JAK2 | 1 |
Data from ChEMBL 36 via Core Engine