Compound Detail
CHEMBL3358420
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Basic Information
| ChEMBL ID | CHEMBL3358420 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIXWJGSHUABFQY-INIZCTEOSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
2.12
ALogP
4
HBA
2
HBD
91.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 7.78 | 7.78 | 16.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 8.7 | hr | Rattus norvegicus |
| T1/2 | 6.6 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 16.5 | nM | 7.78 | Displacement of [3H]-SP1-7 from NK1 receptor (unknown origin) by scintillation c... | 25516784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25516784 | 10.1021/ml5002954 | ADMET | 4 |
| 25516784 | 10.1021/ml5002954 | Plasma | 2 |
| 25516784 | 10.1021/ml5002954 | Substance-P receptor | 1 |
| 25516784 | 10.1021/ml5002954 | Liver microsome | 1 |
| 25516784 | 10.1021/ml5002954 | Solute carrier family 15 member 1 | 1 |
| 25516784 | 10.1021/ml5002954 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine