Compound Detail
CHEMBL5180789
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N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)ncc2F)cc1
Basic Information
| ChEMBL ID | CHEMBL5180789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJWUERASKIACOC-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
10
PK Parameters
12
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
3.58
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 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.31 | 8.305 | 4.9 | 2 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.17 | 8.16 | 6.7 | 2 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.85 | 7.815 | 14.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 80180.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 18890.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.85 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 15167.09 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| MRT | 7.54 | hr | Rattus norvegicus |
| MRT | 6.69 | hr | Rattus norvegicus |
| T1/2 | 4.77 | hr | Rattus norvegicus |
| T1/2 | 5.16 | hr | Rattus norvegicus |
| Tmax | 0.63 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 4.9 | nM | 8.31 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human JAK2 kinase domain | 35413417 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 6.7 | nM | 8.17 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
| Tyrosine-protein kinase JAK1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human JAK1 kinase domain | 35413417 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human JAK3 kinase domain | 35413417 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 16.6 | nM | 7.78 | 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 | 16 |
| 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 |
| 35413417 | 10.1016/j.bmcl.2022.128728 | Cytochrome P450 1A2 | 1 |
| 35413417 | 10.1016/j.bmcl.2022.128728 | Cytochrome P450 2C8 | 1 |
| 35413417 | 10.1016/j.bmcl.2022.128728 | Cytochrome P450 2C9 | 1 |
| 35413417 | 10.1016/j.bmcl.2022.128728 | Cytochrome P450 2C19 | 1 |
| 35413417 | 10.1016/j.bmcl.2022.128728 | Cytochrome P450 2D6 | 1 |
| 35413417 | 10.1016/j.bmcl.2022.128728 | Cytochrome P450 3A4 | 1 |
| 35413417 | 10.1016/j.bmcl.2022.128728 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine