Compound Detail
CHEMBL4125861
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CN1CCN(C(=O)C(C#N)=Cc2ccc(-c3nc4cnc5[nH]ccc5c4n3C3CCCCC3)o2)CC1
Basic Information
| ChEMBL ID | CHEMBL4125861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDEZQJOWTFQHBU-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
4.36
ALogP
7
HBA
1
HBD
107.0
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.13
EC50 1 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 9.13 | 8.49 | 0.7 | 2 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 6.93 | 6.93 | 117.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | EC50 | 6.59 | 6.59 | 257.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.12 | 6.12 | 765.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 6.1 | 6.1 | 791.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 0.74 | nM | 9.13 | Inhibition of human JAK3 using GEEEEYFELVKKKK as substrate in presence of 10 uM ... | 29852068 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculov... | 29852068 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 117.0 | nM | 6.93 | Inhibition of human JAK1 using poly[Glu:Tyr] (4:1) as substrate in presence of 1... | 29852068 |
| Tyrosine-protein kinase JAK3 | EC50 | = | 257.0 | nM | 6.59 | Inhibition of kinase tracer-05 binding to C-terminal NanoLuc tagged full length ... | 29852068 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 765.0 | nM | 6.12 | Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of 1... | 29852068 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 791.0 | nM | 6.1 | Inhibition of human TYK2 using KKSRGDYMTMQIG as substrate in presence of 10 uM [... | 29852068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29852068 | 10.1021/acs.jmedchem.8b00571 | Tyrosine-protein kinase JAK3 | 3 |
| 29852068 | 10.1021/acs.jmedchem.8b00571 | Unchecked | 3 |
| 29852068 | 10.1021/acs.jmedchem.8b00571 | ADMET | 3 |
| 29852068 | 10.1021/acs.jmedchem.8b00571 | Tyrosine-protein kinase JAK1 | 2 |
| 29852068 | 10.1021/acs.jmedchem.8b00571 | Tyrosine-protein kinase JAK2 | 2 |
| 29852068 | 10.1021/acs.jmedchem.8b00571 | JAK3/JAK1 | 2 |
| 29852068 | 10.1021/acs.jmedchem.8b00571 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 29852068 | 10.1021/acs.jmedchem.8b00571 | Tyrosine-protein kinase BTK | 1 |
| 29852068 | 10.1021/acs.jmedchem.8b00571 | JAK1/JAK2/TYK2 | 1 |
| 29852068 | 10.1021/acs.jmedchem.8b00571 | JAK1/TYK2 | 1 |
| 29852068 | 10.1021/acs.jmedchem.8b00571 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine