Compound Detail
CHEMBL247480
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c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3ncnc(NC[C@@H]4CCCO4)c23)cc1
Basic Information
| ChEMBL ID | CHEMBL247480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSWLNXFQMMFDFG-DEOSSOPVSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
5.62
ALogP
7
HBA
1
HBD
72.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Activated CDC42 kinase 1 CHEMBL4599 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 6.36 | 6.265 | 435.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 11.0 | nM | 7.96 | Inhibition of Lck | 17280833 |
| Activated CDC42 kinase 1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of Ack1 | 17280833 |
| T-cell | IC50 | = | 435.0 | nM | 6.36 | Inhibition of anti-CD3/CD28-induced IL2 secretion in human T cells | 17280833 |
| T-cell | IC50 | = | 670.0 | nM | 6.17 | Inhibition of T cell activation in human mixed lymphocyte reaction | 17280833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17280833 | 10.1016/j.bmcl.2007.01.057 | T-cell | 2 |
| 17280833 | 10.1016/j.bmcl.2007.01.057 | Activated CDC42 kinase 1 | 1 |
| 17280833 | 10.1016/j.bmcl.2007.01.057 | Tyrosine-protein kinase Lck | 1 |
Data from ChEMBL 36 via Core Engine