Compound Detail
CHEMBL2042018
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Basic Information
| ChEMBL ID | CHEMBL2042018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHBOFAIEPRHUSR-HNNXBMFYSA-N |
2
Targets
4
Activities
2
Assay Types
7
PK Parameters
13
Publications
0
Known Names
Molecular Properties
298.3
MW (Da)
2.01
ALogP
3
HBA
2
HBD
81.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.28
IC50 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 8.28 | 8.28 | 5.2 | 2 |
| Substance-P receptor CHEMBL4027 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Substance-P receptor CHEMBL249 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.2 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 22.6 | mL.min-1.g-1 | Homo sapiens |
| CL | 39.4 | mL.min-1.g-1 | Rattus norvegicus |
| Fu | 0.19 | - | Homo sapiens |
| Fu | 0.18 | - | Rattus norvegicus |
| Fu | 0.17 | - | Rattus norvegicus |
| Vd | 6.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 5.2 | nM | 8.28 | Displacement of [3H]-SP1-7 from NK1 receptor (unknown origin) by scintillation c... | 25516784 |
| Substance-P receptor | Ki | = | 5.2 | nM | 8.28 | Binding affinity to NK1 receptor (unknown origin) | 25516784 |
| Substance-P receptor | Ki | = | 5.2 | nM | 8.28 | Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord me... | 29929882 |
| Substance-P receptor | IC50 | = | 6.2 | nM | 8.21 | 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 | Plasma | 4 |
| 25516784 | 10.1021/ml5002954 | ADMET | 4 |
| 22394492 | 10.1021/jm201634q | MDCK | 3 |
| 25516784 | 10.1021/ml5002954 | Substance-P receptor | 3 |
| 25516784 | 10.1021/ml5002954 | Brain | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| 25516784 | 10.1021/ml5002954 | Molecular identity unknown | 1 |
| 25516784 | 10.1021/ml5002954 | Hepatocyte | 1 |
| 25516784 | 10.1021/ml5002954 | Cytochrome P450 2C9 | 1 |
| 25516784 | 10.1021/ml5002954 | Cytochrome P450 1A2 | 1 |
| 25516784 | 10.1021/ml5002954 | Cytochrome P450 3A4 | 1 |
| 25516784 | 10.1021/ml5002954 | Cytochrome P450 2D6 | 1 |
| 29929882 | 10.1016/j.bmcl.2018.06.009 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine