Compound Detail
CHEMBL5175300
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Cc1cnc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc1-c1ccc(C(=O)NCC#N)cc1
Basic Information
| ChEMBL ID | CHEMBL5175300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKTNBLBEAJCSNG-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
10
PK Parameters
5
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
3.75
ALogP
8
HBA
2
HBD
106.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 9.0 | 8.945 | 1.0 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.55 | 8.535 | 2.8 | 2 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.92 | 7.71 | 12.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5810.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1900.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.49 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 918.63 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| MRT | 7.19 | hr | Rattus norvegicus |
| MRT | 3.11 | hr | Rattus norvegicus |
| T1/2 | 3.9 | hr | Rattus norvegicus |
| T1/2 | 2.67 | hr | Rattus norvegicus |
| Tmax | 6.0 | 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 JAK1 | IC50 | = | 1.3 | nM | 8.89 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 2.8 | nM | 8.55 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human JAK2 kinase domain | 35413417 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human JAK3 kinase domain | 35413417 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 32.0 | nM | 7.5 | 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 | 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