Compound Detail
CHEMBL4562491
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Basic Information
| ChEMBL ID | CHEMBL4562491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJJTZYSKIBYNSU-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
421.9
MW (Da)
3.52
ALogP
8
HBA
3
HBD
108.2
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 3.7 | nM | 8.43 | Inhibition of recombinant human JAK3 using Ulight-CAGAGAIETDKEYYTVKD as substrat... | 30901208 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of recombinant human JAK1 using Ulight-CAGAGAIETDKEYYTVKD as substrat... | 30901208 |
| Histone deacetylase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC as su... | 30901208 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrat... | 30901208 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of recombinant human TYK2 using Ulight-CAGAGAIETDKEYYTVKD as substrat... | 30901208 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30901208 | 10.1021/acs.jmedchem.8b01597 | Tyrosine-protein kinase JAK2 | 1 |
| 30901208 | 10.1021/acs.jmedchem.8b01597 | Histone deacetylase | 1 |
| 30901208 | 10.1021/acs.jmedchem.8b01597 | Tyrosine-protein kinase JAK1 | 1 |
| 30901208 | 10.1021/acs.jmedchem.8b01597 | Tyrosine-protein kinase JAK3 | 1 |
| 30901208 | 10.1021/acs.jmedchem.8b01597 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
Data from ChEMBL 36 via Core Engine