Compound Detail
CHEMBL314627
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COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
Basic Information
| ChEMBL ID | CHEMBL314627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STVKLDUINKMZFE-RQNOJGIXSA-N |
5
Targets
6
Activities
1
Assay Types
12
PK Parameters
8
Publications
0
Known Names
Molecular Properties
593.7
MW (Da)
4.56
ALogP
10
HBA
2
HBD
119.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Tyrosine-protein kinase Fyn CHEMBL1841 | IC50 | 6.48 | 6.48 | 330.0 | 2 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 5.83 | 5.83 | 1484.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 28.33 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 85.9 | nM | Mus musculus |
| Cmax | 85.9 | nM | Canis lupus familiaris |
| F | 30.0 | % | Mus musculus |
| F | 30.0 | % | Canis lupus familiaris |
| T1/2 | 1.7 | hr | Mus musculus |
| T1/2 | 1.7 | hr | Canis lupus familiaris |
| Tmax | 8.0 | hr | Mus musculus |
| Tmax | 8.0 | hr | Canis lupus familiaris |
| Vd | 25.0 | L.kg-1 | Mus musculus |
| Vd | 25.0 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 8.0 | nM | 8.1 | Inhibition of anti-CD3 mAb induced inter leukein-2 production in human whole blo... | 15109663 |
| Tyrosine-protein kinase Lck | IC50 | = | 37.0 | nM | 7.43 | Inhibition of p56 Lck tyrosine kinase activity with 1 mM ATP and biotinylated lc... | 15109663 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 70.0 | nM | 7.16 | Inhibition of Src protein tyrosine kinase activity with 1 mM ATP and biotinylate... | 15109663 |
| Tyrosine-protein kinase Fyn | IC50 | = | 330.0 | nM | 6.48 | ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential ... | - |
| Tyrosine-protein kinase Fyn | IC50 | = | 330.0 | nM | 6.48 | ADP-Glo™ Kinase Assay: The ADP-Glo™ Kinase Assay is specifically designed to qua... | - |
| Angiopoietin-1 receptor | IC50 | = | 1484.0 | nM | 5.83 | Inhibition of tyrosine protein kinase receptor TIE-2 with 1 mM ATP and biotinyla... | 15109663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15109663 | 10.1016/j.bmcl.2004.02.101 | Mus musculus | 6 |
| 15109663 | 10.1016/j.bmcl.2004.02.101 | Canis familiaris | 6 |
| 15109663 | 10.1016/j.bmcl.2004.02.101 | Interleukin-2 | 4 |
| 15109663 | 10.1016/j.bmcl.2004.02.101 | Tyrosine-protein kinase Lck | 1 |
| 15109663 | 10.1016/j.bmcl.2004.02.101 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 15109663 | 10.1016/j.bmcl.2004.02.101 | Vascular endothelial growth factor receptor 2 | 1 |
| 15109663 | 10.1016/j.bmcl.2004.02.101 | Angiopoietin-1 receptor | 1 |
| 15109663 | 10.1016/j.bmcl.2004.02.101 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine