Compound Detail
CHEMBL3326005
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CN1CCN(S(=O)(=O)c2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCCC5CC5)ncc34)c(F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3326005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFOWPAZJQIZNHI-MEMLXQNLSA-N |
4
Targets
4
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
556.7
MW (Da)
3.86
ALogP
8
HBA
2
HBD
103.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer CHEMBL5331 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Tyrosine-protein kinase receptor TYRO3 CHEMBL5314 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 384.13 | ng.hr.mL-1 | Mus musculus |
| AUC | 556.71 | ng.hr.mL-1 | Mus musculus |
| CL | 76.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 420.0 | nM | Mus musculus |
| Cmax | 1200.0 | nM | Mus musculus |
| F | 67.0 | % | Mus musculus |
| T1/2 | 1.2 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer | IC50 | = | 1.6 | nM | 8.8 | Inhibition of Mer (unknown origin) by Off-chip Mobility Shift Assay | 25068800 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of Flt3 (unknown origin) by Off-chip Mobility Shift Assay | 25068800 |
| Tyrosine-protein kinase receptor UFO | IC50 | = | 32.0 | nM | 7.5 | Inhibition of Axl (unknown origin) by Off-chip Mobility Shift Assay | 25068800 |
| Tyrosine-protein kinase receptor TYRO3 | IC50 | = | 45.0 | nM | 7.35 | 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