Compound Detail
CHEMBL3326002
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CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nn([C@H]3CC[C@H](O)CC3)c2n1
Basic Information
| ChEMBL ID | CHEMBL3326002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAAPXWSYROPAEL-MXVIHJGJSA-N |
4
Targets
6
Activities
2
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
3.20
ALogP
9
HBA
2
HBD
122.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.96
Ki 1 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer CHEMBL5331 | Ki | 9.48 | 9.48 | 0.3 | 1 |
| Tyrosine-protein kinase Mer CHEMBL5331 | IC50 | 8.96 | 8.96 | 1.1 | 2 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Tyrosine-protein kinase receptor TYRO3 CHEMBL5314 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5.146 | ng.hr.mL-1 | Mus musculus |
| AUC | 1698.34 | ng.hr.mL-1 | Mus musculus |
| CL | 30.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 13.0 | nM | Mus musculus |
| Cmax | 16000.0 | nM | Mus musculus |
| F | 0.3 | % | Mus musculus |
| T1/2 | 2.3 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer | Ki | = | 0.33 | nM | 9.48 | Inhibition of Mer (unknown origin) by Off-chip Mobility Shift Assay | 25068800 |
| Tyrosine-protein kinase Mer | IC50 | = | 1.1 | nM | 8.96 | Inhibition of Mer (unknown origin) by Off-chip Mobility Shift Assay | 25068800 |
| Tyrosine-protein kinase Mer | IC50 | = | 1.1 | nM | 8.96 | Inhibition of Mer (unknown origin) | 25068800 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of Flt3 (unknown origin) | 25068800 |
| Tyrosine-protein kinase receptor TYRO3 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of Tyro3 (unknown origin) by Off-chip Mobility Shift Assay | 25068800 |
| Tyrosine-protein kinase receptor UFO | IC50 | = | 85.0 | nM | 7.07 | Inhibition of Axl (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 | Tyrosine-protein kinase Mer | 3 |
| 25068800 | 10.1021/jm500749d | Tyrosine-protein kinase receptor UFO | 1 |
| 25068800 | 10.1021/jm500749d | Tyrosine-protein kinase receptor TYRO3 | 1 |
| 25068800 | 10.1021/jm500749d | Receptor-type tyrosine-protein kinase FLT3 | 1 |
Data from ChEMBL 36 via Core Engine