Compound Detail
CHEMBL528989
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Basic Information
| ChEMBL ID | CHEMBL528989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWJOLPZGUNUJFV-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
3.93
ALogP
7
HBA
2
HBD
94.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.52 | 7.82 | 3.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.15 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 3.0 | nM | 8.52 | Inhibition of ITK by DELPHIA assay | 18823779 |
| Unchecked | IC50 | = | 3.0 | nM | 8.52 | Selectivity ratio of IC50 for IRK to IC50 for Itk | 18823779 |
| Unchecked | IC50 | = | 75.0 | nM | 7.12 | Inhibition of ITK in chicken DT40 B cells assessed as calcium flux inhibition as... | 18823779 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18823779 | 10.1016/j.bmcl.2008.09.016 | Unchecked | 7 |
| 18823779 | 10.1016/j.bmcl.2008.09.016 | Tyrosine-protein kinase ITK/TSK | 1 |
| 18823779 | 10.1016/j.bmcl.2008.09.016 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine