Compound Detail
CHEMBL1909048
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Basic Information
| ChEMBL ID | CHEMBL1909048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBCUCXILXJXLTB-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
313.8
MW (Da)
4.43
ALogP
1
HBA
0
HBD
20.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.7
Ki 1 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.08 | 6.08 | 833.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.02 | 6.02 | 960.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | IC50 | 5.82 | 5.82 | 1508.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C19 | IC50 | = | 200.0 | nM | 6.7 | DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) | - |
| Mitogen-activated protein kinase 14 | IC50 | = | 833.0 | nM | 6.08 | DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substra... | - |
| 5-hydroxytryptamine receptor 2B | Ki | = | 960.0 | nM | 6.02 | DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: ... | - |
| 5-hydroxytryptamine receptor 2B | IC50 | = | 1508.0 | nM | 5.82 | DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: ... | - |
| Cytochrome P450 2C9 | IC50 | = | 2000.0 | nM | 5.7 | DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) | - |
Data from ChEMBL 36 via Core Engine