Compound Detail
CHEMBL3360349
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O=C(NCCc1ccn(-c2ccccc2)n1)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
Basic Information
| ChEMBL ID | CHEMBL3360349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJVRYNDSKFSXRV-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
3.90
ALogP
7
HBA
2
HBD
106.2
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of human recombinant JAK1 | 25369270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25369270 | 10.1021/jm501262q | Unchecked | 3 |
| 25369270 | 10.1021/jm501262q | No relevant target | 1 |
| 25369270 | 10.1021/jm501262q | Tyrosine-protein kinase JAK1 | 1 |
| 25369270 | 10.1021/jm501262q | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine