Compound Detail
CHEMBL5505865
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CC(=O)Nc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
Basic Information
| ChEMBL ID | CHEMBL5505865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWBJKVMWEQKJFY-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
655.6
MW (Da)
6.58
ALogP
10
HBA
2
HBD
146.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer CHEMBL5331 | IC50 | 9.0 | 8.46 | 1.0 | 2 |
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | IC50 | 7.09 | 7.09 | 80.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.5 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 12.7 | hr | Mus musculus |
| t1/2 | - | - | Mus musculus |
| Tmax | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer | IC50 | = | 1.0 | nM | 9.0 | Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing T... | 38913493 |
| Tyrosine-protein kinase Mer | IC50 | = | 12.0 | nM | 7.92 | Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrat... | 38913493 |
| Tyrosine-protein kinase receptor UFO | IC50 | = | 80.3 | nM | 7.09 | Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrat... | 38913493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38913493 | 10.1021/acs.jmedchem.4c00400 | ADMET | 9 |
| 38913493 | 10.1021/acs.jmedchem.4c00400 | Tyrosine-protein kinase Mer | 2 |
| 38913493 | 10.1021/acs.jmedchem.4c00400 | Tyrosine-protein kinase receptor UFO | 1 |
Data from ChEMBL 36 via Core Engine