Compound Detail
CHEMBL56835
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CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL56835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGKXDIMONUAMFR-UHFFFAOYSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
552.5
MW (Da)
6.37
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.34
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.22
IC50 1 meas. best 8.05
Kd 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 9.22 | 8.99 | 0.6 | 2 |
| Oryctolagus cuniculus CHEMBL374 | Kd | 9.1 | 9.1 | 0.8 | 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 |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 0.6 | nM | 9.22 | Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells | 9873462 |
| Oryctolagus cuniculus | Kd | = | 0.7943 | nM | 9.1 | Ability to antagonise the contractile effects of the selective NK2 receptor agon... | 12798336 |
| Substance-K receptor | Ki | = | 1.75 | nM | 8.76 | Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells | 9873462 |
| Substance-K receptor | IC50 | = | 8.9 | nM | 8.05 | Binding affinity towards human Tachykinin receptor 2 using [125I]- NKA radioliga... | 12798336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873462 | 10.1016/s0960-894x(98)00037-7 | Substance-K receptor | 4 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 4 |
| 9873462 | 10.1016/s0960-894x(98)00037-7 | Cavia porcellus | 2 |
| - | 10.6019/CHEMBL4651402 | Vero C1008 | 2 |
| 12798336 | 10.1016/s0960-894x(03)00343-3 | Substance-K receptor | 1 |
| 12798336 | 10.1016/s0960-894x(03)00343-3 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine