Compound Detail
CHEMBL71397
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Basic Information
| ChEMBL ID | CHEMBL71397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBIKENJDJYPBNS-UHFFFAOYSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
511.5
MW (Da)
6.22
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 9.74
Ki 2 meas. best 9.0
IC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | Kd | 9.74 | 9.62 | 0.2 | 2 |
| Substance-P receptor CHEMBL249 | Kd | 9.5 | 9.5 | 0.3 | 1 |
| Substance-K receptor CHEMBL4554 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Substance-K receptor CHEMBL4815 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Substance-K receptor CHEMBL2327 | IC50 | 8.05 | 8.05 | 8.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | Kd | = | 0.182 | nM | 9.74 | The compound was evaluated for the inhibition of [Nle10]-NKA(4-10)-induced contr... | - |
| Oryctolagus cuniculus | Kd | = | 0.3162 | nM | 9.5 | Ability to antagonise the contractile effects of the selective NK2 receptor agon... | 12798336 |
| Substance-P receptor | Kd | = | 0.3162 | nM | 9.5 | Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary arter... | 12431064 |
| Substance-K receptor | Ki | = | 1.0 | nM | 9.0 | Inhibition of [125I]NKA binding to neurokinin NK2 receptor from rat duodenum mem... | - |
| Substance-K receptor | Ki | = | 1.0 | nM | 9.0 | Binding affinity against bovine Tachykinin receptor 2 | 15324907 |
| Substance-K receptor | IC50 | = | 8.9 | nM | 8.05 | Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [1... | 12798336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80694-0 | Cavia porcellus | 2 |
| - | 10.1016/S0960-894X(00)80694-0 | Substance-K receptor | 1 |
| - | 10.1016/S0960-894X(00)80694-0 | Oryctolagus cuniculus | 1 |
| 12798336 | 10.1016/s0960-894x(03)00343-3 | Substance-K receptor | 1 |
| 12798336 | 10.1016/s0960-894x(03)00343-3 | Oryctolagus cuniculus | 1 |
| 12431064 | 10.1021/jm0209331 | Substance-P receptor | 1 |
| 12431064 | 10.1021/jm0209331 | Homo sapiens | 1 |
| 15324907 | 10.1016/j.bmcl.2004.06.053 | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine