Compound Detail
CHEMBL4287845
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Basic Information
| ChEMBL ID | CHEMBL4287845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOSIDNZHKAVMKF-IBGZPJMESA-N |
2
Targets
5
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
4.35
ALogP
4
HBA
2
HBD
77.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 9.15 | 7.6 | 0.7 | 3 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 6.38 | 5.93 | 422.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 8.0 | hr | Homo sapiens |
| T1/2 | 1.567 | hr | - |
| T1/2 | 1.017 | hr | Rattus norvegicus |
| T1/2 | 1.017 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-... | 30423248 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 49.0 | nM | 7.31 | Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-... | 30423248 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 422.0 | nM | 6.38 | Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as subs... | 30423248 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 458.0 | nM | 6.34 | Inhibition of JAK3 in human PBMC assessed as reduction in IL15-induced STAT5 pho... | 30423248 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 3345.0 | nM | 5.48 | Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as subs... | 30423248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Tyrosine-protein kinase JAK3 | 6 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | ADMET | 3 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Tyrosine-protein kinase JAK1 | 2 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Tyrosine-protein kinase JAK2 | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | No relevant target | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | JAK1/TYK2 | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine