Compound Detail
CHEMBL2386643
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Basic Information
| ChEMBL ID | CHEMBL2386643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHCLTHAKVRSHMV-CQSZACIVSA-N |
2
Targets
5
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
298.4
MW (Da)
3.86
ALogP
4
HBA
2
HBD
66.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.08
Ki 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | EC50 | 7.08 | 6.44 | 84.0 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 7.6 | 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 | Ki | = | 1.8 | nM | 8.74 | Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Ty... | 23659214 |
| Tyrosine-protein kinase JAK2 | Ki | = | 44.0 | nM | 7.36 | Inhibition of recombinant JAK2 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Ty... | 23659214 |
| Tyrosine-protein kinase JAK1 | EC50 | = | 84.0 | nM | 7.08 | Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT... | 23659214 |
| Tyrosine-protein kinase JAK1 | EC50 | = | 1600.0 | nM | 5.8 | Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT... | 23659214 |
| Tyrosine-protein kinase JAK2 | EC50 | = | 2900.0 | nM | 5.54 | Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT... | 23659214 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23659214 | 10.1021/jm4004895 | Tyrosine-protein kinase JAK1 | 4 |
| 23659214 | 10.1021/jm4004895 | Unchecked | 2 |
| 23659214 | 10.1021/jm4004895 | Tyrosine-protein kinase JAK2 | 2 |
| 23659214 | 10.1021/jm4004895 | Hepatocyte | 1 |
| 23659214 | 10.1021/jm4004895 | Liver microsomes | 1 |
| 23659214 | 10.1021/jm4004895 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine