Compound Detail
CHEMBL5191508
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[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(NC[C@H]3COCCO3)cc2)c1OC
Basic Information
| ChEMBL ID | CHEMBL5191508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITHVYCKTQCDGNM-ZNCSYKOHSA-N |
| Parent Compound | CHEMBL5222420 |
| Active Moiety | CHEMBL5222420 |
3
Targets
4
Activities
1
Assay Types
10
PK Parameters
8
Publications
0
Known Names
Molecular Properties
575.6
MW (Da)
3.02
ALogP
10
HBA
5
HBD
164.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| JAK3/JAK1 CHEMBL3038491 | IC50 | 7.48 | 7.435 | 33.0 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.46 | 5.46 | 3496.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13379.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 13476.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 264.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 264.0 | ng.hr.mL-1 | Mus musculus |
| CL | 63.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4075.0 | ng.hr | Mus musculus |
| F | 253.29 | % | Mus musculus |
| T1/2 | 1.18 | hr | Mus musculus |
| T1/2 | 0.2 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induc... | 36385928 |
| JAK3/JAK1 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of JAK1/JAK3 in CD3+ T cells (unknown origin) assessed as reduction i... | 36385928 |
| JAK3/JAK1 | IC50 | = | 41.0 | nM | 7.39 | Inhibition of JAK1/JAK3 in CD3+ T cells (unknown origin) assessed as reduction i... | 36385928 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 3496.0 | nM | 5.46 | Inhibition of JAK2 in platelet cells (unknown origin) assessed as reduction in E... | 36385928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36385928 | 10.1021/acsmedchemlett.2c00334 | ADMET | 16 |
| 36385928 | 10.1021/acsmedchemlett.2c00334 | Non-receptor tyrosine-protein kinase TYK2 | 5 |
| 36385928 | 10.1021/acsmedchemlett.2c00334 | Mus musculus | 5 |
| 36385928 | 10.1021/acsmedchemlett.2c00334 | Tyrosine-protein kinase JAK2 | 2 |
| 36385928 | 10.1021/acsmedchemlett.2c00334 | JAK3/JAK1 | 2 |
| 36385928 | 10.1021/acsmedchemlett.2c00334 | Tyrosine-protein kinase JAK1 | 1 |
| 36385928 | 10.1021/acsmedchemlett.2c00334 | Tyrosine-protein kinase JAK3 | 1 |
| 36385928 | 10.1021/acsmedchemlett.2c00334 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine