Compound Detail
CHEMBL5090091
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C[C@@H](C(=O)N(C)c1ccc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2c1)C1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5090091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJGZDTXKQRIOFX-MJBQAUCRSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
4.10
ALogP
4
HBA
2
HBD
86.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 8.7 | 8.7 | 2.0 | 2 |
| Interleukin-2 CHEMBL5880 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 2.0 | nM | 8.7 | Inhibition of ITK (unknown origin) using BTK peptide as substrate preincubated f... | 34917248 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 2.0 | nM | 8.7 | ITK Enzyme Assay: 1.0M HEPES Buffer pH 7.5 solution was prepared as follows: 238... | - |
| Interleukin-2 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of IL-2 in CD3/CD28 activated human CD4+ve Th cells preincubated for ... | 34917248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34917248 | 10.1021/acsmedchemlett.1c00619 | Tyrosine-protein kinase ITK/TSK | 1 |
| 34917248 | 10.1021/acsmedchemlett.1c00619 | Interleukin-2 | 1 |
| 34917248 | 10.1021/acsmedchemlett.1c00619 | High affinity nerve growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine