Compound Detail
CHEMBL379733
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COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN4CCCCC4)cc3)n2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL379733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPLQMNPQGDUUNM-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
597.7
MW (Da)
7.06
ALogP
9
HBA
1
HBD
98.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 1.0 | nM | 9.0 | Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay | 16884310 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 7.0 | nM | 8.15 | Inhibition of Src | 16884310 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of KDR | 16884310 |
| T-cell | IC50 | = | 360.0 | nM | 6.44 | Inhibition of anti-CD3/CD28-induced IL2 secretion in human T cells | 16884310 |
| Mitogen-activated protein kinase 14 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of p38alpha | 16884310 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16884310 | 10.1021/jm060435i | T-cell | 1 |
| 16884310 | 10.1021/jm060435i | Vascular endothelial growth factor receptor 2 | 1 |
| 16884310 | 10.1021/jm060435i | Mitogen-activated protein kinase 14 | 1 |
| 16884310 | 10.1021/jm060435i | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 16884310 | 10.1021/jm060435i | Tyrosine-protein kinase Lck | 1 |
Data from ChEMBL 36 via Core Engine