Compound Detail
CHEMBL4076821
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Basic Information
| ChEMBL ID | CHEMBL4076821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLZJFUWJIGTHDZ-DOMZBBRYSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
2.98
ALogP
5
HBA
2
HBD
96.7
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 160.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 25.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 484.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 12100.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in ba... | 29156136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29156136 | 10.1021/acs.jmedchem.7b01135 | ADMET | 2 |
| 29156136 | 10.1021/acs.jmedchem.7b01135 | Rattus norvegicus | 2 |
| 29156136 | 10.1021/acs.jmedchem.7b01135 | Tyrosine-protein kinase JAK1 | 1 |
| 29156136 | 10.1021/acs.jmedchem.7b01135 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29156136 | 10.1021/acs.jmedchem.7b01135 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine