Compound Detail
CHEMBL5176661
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C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OCC)n2)ccc1N(C)CCN(C)C
Basic Information
| ChEMBL ID | CHEMBL5176661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMBYRFUERXNWPD-LUGTWXOSSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
547.1
MW (Da)
2.95
ALogP
10
HBA
2
HBD
110.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| U-937 CHEMBL612794 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 6.96 | 6.7775 | 108.4 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infecti... | 35860875 |
| U-937 | IC50 | = | 30.0 | nM | 7.52 | Antiproliferative activity against human U-937 cells harboring JAK3 M511135 muta... | 35860875 |
| BaF3 | IC50 | = | 108.4 | nM | 6.96 | Antiproliferative activity against mouse BaF3 cells harboring JAK3 M5111 mutant ... | 35860875 |
| BaF3 | IC50 | = | 137.3 | nM | 6.86 | Antiproliferative activity against mouse BaF3 cells harboring TEL-JAK2 fusion pr... | 35860875 |
| BaF3 | IC50 | = | 161.0 | nM | 6.79 | Antiproliferative activity against mouse BaF3 parent cell measured after 72 hrs ... | 35860875 |
| BaF3 | IC50 | = | 312.9 | nM | 6.5 | Antiproliferative activity against mouse BaF3 cells harboring TEL-JAK1 fusion pr... | 35860875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35860875 | 10.1021/acs.jmedchem.2c00922 | BaF3 | 4 |
| 35860875 | 10.1021/acs.jmedchem.2c00922 | Tyrosine-protein kinase JAK3 | 1 |
| 35860875 | 10.1021/acs.jmedchem.2c00922 | U-937 | 1 |
Data from ChEMBL 36 via Core Engine