Compound Detail
CHEMBL352102
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COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
Basic Information
| ChEMBL ID | CHEMBL352102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCVDEBWDINFSGJ-NDEPHWFRSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
4.07
ALogP
5
HBA
2
HBD
80.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.3
Ki 2 meas. best 6.2
IC50 1 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 6.45 | 6.45 | 358.0 | 1 |
| Substance-P receptor CHEMBL249 | Kd | 6.3 | 6.3 | 501.2 | 1 |
| U11 MG CHEMBL615020 | Ki | 6.2 | 5.83 | 630.0 | 2 |
| Substance-K receptor CHEMBL3433 | Kd | 4.7 | 4.7 | 19952.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 358.0 | nM | 6.45 | Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125... | 8576917 |
| Substance-P receptor | Kd | = | 501.19 | nM | 6.3 | Inhibition of substance P induced contraction of rabbit vena ceva (RVC) tissue e... | 8576917 |
| U11 MG | Ki | = | 630.0 | nM | 6.2 | In vitro inhibitory activity against P induced phosphatidyl inositol turnover in... | 8576917 |
| U11 MG | Ki | = | 3500.0 | nM | 5.46 | In vitro inhibitory activity against P induced IL-6 secretion in U-373 MG Astroc... | 8576917 |
| Substance-K receptor | Kd | = | 19952.62 | nM | 4.7 | Inhibition of neurokinin A induced contraction of rabbit pulmonary artery (RPA) ... | 8576917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8576917 | 10.1021/jm950616c | Substance-P receptor | 2 |
| 8576917 | 10.1021/jm950616c | U11 MG | 2 |
| 8576917 | 10.1021/jm950616c | Substance-K receptor | 1 |
| 8576917 | 10.1021/jm950616c | Neuromedin-K receptor | 1 |
Data from ChEMBL 36 via Core Engine