Compound Detail
CHEMBL4544007
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N#CC[C@H]([C@H]1CCN(c2cccc(Cl)c2C#N)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
Basic Information
| ChEMBL ID | CHEMBL4544007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKUZTJNOISYCFG-MGPUTAFESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
442.9
MW (Da)
4.33
ALogP
7
HBA
1
HBD
110.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues... | 32297743 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of recombinant human N-terminal GST-tagged JAK2 (831 to 1132 residues... | 32297743 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32297743 | 10.1021/acs.jmedchem.9b01392 | Tyrosine-protein kinase JAK1 | 1 |
| 32297743 | 10.1021/acs.jmedchem.9b01392 | Tyrosine-protein kinase JAK2 | 1 |
| 32297743 | 10.1021/acs.jmedchem.9b01392 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine