Compound Detail
CHEMBL3326003
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CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
Basic Information
| ChEMBL ID | CHEMBL3326003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDWOEUVAOGUXGP-MEMLXQNLSA-N |
4
Targets
5
Activities
1
Assay Types
8
PK Parameters
2
Publications
0
Known Names
Molecular Properties
513.7
MW (Da)
3.81
ALogP
8
HBA
2
HBD
109.6
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 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer CHEMBL5331 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.66 | 8.59 | 2.2 | 2 |
| Tyrosine-protein kinase receptor TYRO3 CHEMBL5314 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 61.64 | ng.hr.mL-1 | Mus musculus |
| AUC | 719.12 | ng.hr.mL-1 | Mus musculus |
| CL | 70.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 160.0 | nM | Mus musculus |
| Cmax | 7900.0 | nM | Mus musculus |
| F | 8.4 | % | Mus musculus |
| T1/2 | 0.23 | 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 | = | 1.4 | nM | 8.85 | Inhibition Assay: Inhibition constants of MerTK, Flt3, Tyro3 and Axl kinase acti... | - |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 2.2 | nM | 8.66 | Inhibition Assay: Inhibition constants of MerTK, Flt3, Tyro3 and Axl kinase acti... | - |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of FLT3-ITD mutant (unknown origin) | 32659083 |
| Tyrosine-protein kinase receptor TYRO3 | IC50 | = | 41.0 | nM | 7.39 | Inhibition Assay: Inhibition constants of MerTK, Flt3, Tyro3 and Axl kinase acti... | - |
| Tyrosine-protein kinase receptor UFO | IC50 | = | 44.0 | nM | 7.36 | Inhibition Assay: Inhibition constants of MerTK, Flt3, Tyro3 and Axl kinase acti... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25068800 | 10.1021/jm500749d | Mus musculus | 9 |
| 32659083 | 10.1021/acs.jmedchem.0c00696 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
Data from ChEMBL 36 via Core Engine