Compound Detail
CHEMBL365062
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NCc1ccc(F)c(C2CCN(C(=O)c3cc(C(N)=O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL365062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSYLSIDSZSXSDO-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
4.18
ALogP
7
HBA
2
HBD
128.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.27
Ki 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase beta-1 CHEMBL2617 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.27 | 5.27 | 5380.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.01 | 5.01 | 9690.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase beta-1 | Ki | = | 1.3 | nM | 8.89 | Inhibitory activity against human mast cell tryptase beta | 15546728 |
| Cytochrome P450 2C9 | IC50 | = | 5380.0 | nM | 5.27 | Inhibitory activity against cytochrome P450 determined using human liver microso... | 15546728 |
| Cytochrome P450 2C19 | IC50 | = | 9690.0 | nM | 5.01 | Inhibitory activity against cytochrome P450 determined using human liver microso... | 15546728 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 17100.0 | nM | 4.77 | Inhibitory activity against human Potassium channel HERG | 15546728 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15546728 | 10.1016/j.bmcl.2004.09.065 | Tryptase beta-1 | 1 |
| 15546728 | 10.1016/j.bmcl.2004.09.065 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 15546728 | 10.1016/j.bmcl.2004.09.065 | Cytochrome P450 2C9 | 1 |
| 15546728 | 10.1016/j.bmcl.2004.09.065 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine