Compound Detail
CHEMBL44577
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CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL44577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLVCBYBGVBOVFV-HZCBDIJESA-N |
5
Targets
5
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
4.60
ALogP
8
HBA
1
HBD
85.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.04 | 9.04 | 0.9 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.27 | 5.27 | 5320.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Clp | 1.2 | l kg-1 | Rattus norvegicus |
| Cmax | 620.0 | nM | Rattus norvegicus |
| F | 69.0 | % | Rattus norvegicus |
| T1/2 | 5.2 | hr | Rattus norvegicus |
| Tmax | 1.5 | hr | Rattus norvegicus |
| Vd | 9.6 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.92 | nM | 9.04 | Inhibition of BTK (unknown origin) | 35247756 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 35.0 | nM | 7.46 | Inhibition of Src protein tyrosine kinase | 12039591 |
| Tyrosine-protein kinase Lck | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human p56 Lck tyrosine kinase | 12039591 |
| Angiopoietin-1 receptor | IC50 | = | 750.0 | nM | 6.12 | Inhibition of TIE-2 kinase | 12039591 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 5320.0 | nM | 5.27 | Inhibition of Vascular endothelial growth factor receptor 2 | 12039591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12039591 | 10.1016/s0960-894x(02)00196-8 | Rattus norvegicus | 6 |
| 12039591 | 10.1016/s0960-894x(02)00196-8 | Mus musculus | 4 |
| 12039591 | 10.1016/s0960-894x(02)00196-8 | Tyrosine-protein kinase Lck | 1 |
| 12039591 | 10.1016/s0960-894x(02)00196-8 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 12039591 | 10.1016/s0960-894x(02)00196-8 | Vascular endothelial growth factor receptor 2 | 1 |
| 12039591 | 10.1016/s0960-894x(02)00196-8 | Angiopoietin-1 receptor | 1 |
| 35247756 | 10.1016/j.ejmech.2022.114232 | Tyrosine-protein kinase BTK | 1 |
| 35247756 | 10.1016/j.ejmech.2022.114232 | Tyrosine-protein kinase HCK | 1 |
Data from ChEMBL 36 via Core Engine