Compound Detail
CHEMBL5171759
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CC(=O)N1C2CC1CN(C1CCN(c3ccc(Nc4nccc(-c5ccc(C(=O)NCC#N)cc5)n4)cc3)CC1)C2
Basic Information
| ChEMBL ID | CHEMBL5171759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJOQGTDSHRNBPK-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
3.41
ALogP
8
HBA
2
HBD
117.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.3 | 8.3 | 5.0 | 2 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.06 | 8.055 | 8.8 | 2 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.29 | 7.29 | 50.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human JAK2 kinase domain | 35413417 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 5.0 | nM | 8.3 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
| Tyrosine-protein kinase JAK1 | IC50 | = | 8.8 | nM | 8.06 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
| Tyrosine-protein kinase JAK1 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human JAK1 kinase domain | 35413417 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of human JAK3 kinase domain | 35413417 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 50.7 | nM | 7.29 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35413417 | 10.1016/j.bmcl.2022.128728 | Tyrosine-protein kinase JAK1 | 1 |
| 35413417 | 10.1016/j.bmcl.2022.128728 | Tyrosine-protein kinase JAK2 | 1 |
| 35413417 | 10.1016/j.bmcl.2022.128728 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine