Compound Detail
CHEMBL5189266
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)ncc2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL5189266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEVUGBBRYUOSTM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
10
PK Parameters
5
Publications
0
Known Names
Molecular Properties
532.0
MW (Da)
4.09
ALogP
8
HBA
2
HBD
106.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3550.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1110.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 16.02 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2029.88 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| MRT | 3.9 | hr | Rattus norvegicus |
| MRT | 2.05 | hr | Rattus norvegicus |
| T1/2 | 2.46 | hr | Rattus norvegicus |
| T1/2 | 1.77 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human JAK1 kinase domain | 35413417 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human JAK2 kinase domain | 35413417 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human JAK3 kinase domain | 35413417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35413417 | 10.1016/j.bmcl.2022.128728 | ADMET | 12 |
| 35413417 | 10.1016/j.bmcl.2022.128728 | No relevant target | 4 |
| 35413417 | 10.1016/j.bmcl.2022.128728 | Tyrosine-protein kinase JAK1 | 2 |
| 35413417 | 10.1016/j.bmcl.2022.128728 | Tyrosine-protein kinase JAK2 | 2 |
| 35413417 | 10.1016/j.bmcl.2022.128728 | Tyrosine-protein kinase JAK3 | 2 |
Data from ChEMBL 36 via Core Engine