Compound Detail
CHEMBL239591
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c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCCn4ccnc4)c23)cc1
Basic Information
| ChEMBL ID | CHEMBL239591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZVXAFREQFUEDW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
521.7
MW (Da)
6.73
ALogP
7
HBA
1
HBD
68.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Activated CDC42 kinase 1 CHEMBL4599 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 380.0 | nM | 6.42 | Inhibition of Lck by HTRF assay | 17276681 |
| Activated CDC42 kinase 1 | IC50 | = | 930.0 | nM | 6.03 | Inhibition of Ack1 | 17276681 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of JAK3 | 17276681 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of KDR | 17276681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17276681 | 10.1016/j.bmcl.2007.01.048 | Tyrosine-protein kinase Lck | 1 |
| 17276681 | 10.1016/j.bmcl.2007.01.048 | Vascular endothelial growth factor receptor 2 | 1 |
| 17276681 | 10.1016/j.bmcl.2007.01.048 | Activated CDC42 kinase 1 | 1 |
| 17276681 | 10.1016/j.bmcl.2007.01.048 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine