Compound Detail
CHEMBL5186530
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N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(N5CCC6(CCC(=O)O6)CC5)CC4)cc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL5186530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGGBMGINFFHJOO-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
4.28
ALogP
9
HBA
2
HBD
123.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.22 | 8.22 | 6.0 | 2 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.96 | 7.96 | 11.0 | 2 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.26 | 7.26 | 55.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human JAK2 kinase domain | 35413417 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 6.0 | nM | 8.22 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
| Tyrosine-protein kinase JAK1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human JAK1 kinase domain | 35413417 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 11.0 | nM | 7.96 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 55.0 | nM | 7.26 | Inhibition of human JAK3 kinase domain | 35413417 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 55.0 | nM | 7.26 | 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