Compound Detail
CHEMBL2111193
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O=C1CC[C@@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL2111193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUIGWNGIQKNZBN-MHZLTWQESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
508.5
MW (Da)
4.84
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Kd | 6.2 | 6.2 | 631.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Kd | = | 630.96 | nM | 6.2 | Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary arter... | 12431064 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12431064 | 10.1021/jm0209331 | Substance-P receptor | 1 |
| 12431064 | 10.1021/jm0209331 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine