Compound Detail
CHEMBL3421982
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3421982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWFBVOZEDYNUHD-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
2.63
ALogP
6
HBA
0
HBD
86.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Ki 2 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | Ki | 7.12 | 7.11 | 76.0 | 2 |
| Neuromedin-K receptor CHEMBL4429 | IC50 | 7.0 | 6.98 | 100.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2167 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | Ki | = | 76.0 | nM | 7.12 | Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell ... | 25738882 |
| Neuromedin-K receptor | Ki | = | 79.43 | nM | 7.1 | Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell ... | 25738882 |
| Neuromedin-K receptor | IC50 | = | 100.0 | nM | 7.0 | Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as... | 25738882 |
| Neuromedin-K receptor | IC50 | = | 109.0 | nM | 6.96 | Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as... | 25738882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25738882 | 10.1021/jm5017413 | Neuromedin-K receptor | 4 |
| 25738882 | 10.1021/jm5017413 | No relevant target | 2 |
| 25738882 | 10.1021/jm5017413 | Cytochrome P450 2D6 | 1 |
| 25738882 | 10.1021/jm5017413 | Cytochrome P450 2C9 | 1 |
| 25738882 | 10.1021/jm5017413 | Cytochrome P450 2C19 | 1 |
| 25738882 | 10.1021/jm5017413 | Cytochrome P450 1A2 | 1 |
| 25738882 | 10.1021/jm5017413 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine