Compound Detail
CHEMBL3326007
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CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCCC5CC5)ncc34)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3326007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBEJYFVJIPQSNX-SOAUALDESA-N |
4
Targets
4
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
488.7
MW (Da)
4.53
ALogP
7
HBA
2
HBD
69.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Tyrosine-protein kinase Mer CHEMBL5331 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Tyrosine-protein kinase receptor TYRO3 CHEMBL5314 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4398.12 | ng.hr.mL-1 | Mus musculus |
| AUC | 5864.16 | ng.hr.mL-1 | Mus musculus |
| CL | 7.2 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1300.0 | nM | Mus musculus |
| Cmax | 6500.0 | nM | Mus musculus |
| F | 78.0 | % | Mus musculus |
| T1/2 | 4.4 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of Flt3 (unknown origin) by Off-chip Mobility Shift Assay | 25068800 |
| Tyrosine-protein kinase Mer | IC50 | = | 1.3 | nM | 8.89 | Inhibition of Mer (unknown origin) by Off-chip Mobility Shift Assay | 25068800 |
| Tyrosine-protein kinase receptor UFO | IC50 | = | 15.0 | nM | 7.82 | Inhibition of Axl (unknown origin) by Off-chip Mobility Shift Assay | 25068800 |
| Tyrosine-protein kinase receptor TYRO3 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of Tyro3 (unknown origin) by Off-chip Mobility Shift Assay | 25068800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25068800 | 10.1021/jm500749d | Mus musculus | 9 |
| 25068800 | 10.1021/jm500749d | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 25068800 | 10.1021/jm500749d | Tyrosine-protein kinase Mer | 1 |
| 25068800 | 10.1021/jm500749d | Tyrosine-protein kinase receptor UFO | 1 |
| 25068800 | 10.1021/jm500749d | Tyrosine-protein kinase receptor TYRO3 | 1 |
Data from ChEMBL 36 via Core Engine