Compound Detail
CHEMBL393596
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c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
Basic Information
| ChEMBL ID | CHEMBL393596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMWKUKIYVSUWAS-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
525.7
MW (Da)
5.34
ALogP
7
HBA
2
HBD
65.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 7.21 | 6.75 | 61.0 | 2 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Activated CDC42 kinase 1 CHEMBL4599 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 188.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 50000.0 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 4.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 29.0 | nM | 7.54 | Inhibition of Lck by HTRF assay | 17276681 |
| T-cell | IC50 | = | 61.0 | nM | 7.21 | Inhibition of T cell activation in human mixed lymphocyte reaction | 17276681 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 71.0 | nM | 7.15 | Inhibition of JAK3 | 17276681 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of KDR | 17276681 |
| Activated CDC42 kinase 1 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of Ack1 | 17276681 |
| T-cell | IC50 | = | 510.0 | nM | 6.29 | Inhibition of anti-CD3/CD28-induced IL2 secretion in human T cells | 17276681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17276681 | 10.1016/j.bmcl.2007.01.048 | Rattus norvegicus | 3 |
| 17276681 | 10.1016/j.bmcl.2007.01.048 | T-cell | 2 |
| 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 |
| 17276681 | 10.1016/j.bmcl.2007.01.048 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine