Compound Detail
CHEMBL4094682
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CN([C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C1(C)COC1
Basic Information
| ChEMBL ID | CHEMBL4094682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWHDRLMMISVIJK-LJHODMEESA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
442.9
MW (Da)
3.33
ALogP
7
HBA
2
HBD
109.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 80.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 32.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in ba... | 29156136 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 46000.0 | nM | 4.34 | Displacement of [35S]-MK499 from human ERG expressed in HEK293 cell membranes | 29156136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29156136 | 10.1021/acs.jmedchem.7b01135 | ADMET | 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 |
Data from ChEMBL 36 via Core Engine