Compound Detail
CHEMBL540553
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COc1cc(C(=O)N2CC[C@](CCN3CCC(C(=O)N4CCOCC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl
Basic Information
| ChEMBL ID | CHEMBL540553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQQHUSGLRNUTHI-JFRIYMKVSA-N |
| Parent Compound | CHEMBL1190281 |
| Active Moiety | CHEMBL1190281 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
710.7
MW (Da)
6.09
ALogP
7
HBA
0
HBD
80.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2813 | IC50 | 8.69 | 8.69 | 2.0 | 1 |
| Substance-P receptor CHEMBL3942 | IC50 | 8.36 | 8.36 | 4.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | IC50 | = | 2.05 | nM | 8.69 | Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I... | - |
| Substance-P receptor | IC50 | = | 4.34 | nM | 8.36 | Binding affinity for NK1 receptor in guinea pig lung was determined by using [12... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10013-0 | No relevant target | 5 |
| - | 10.1016/S0960-894X(97)10013-0 | ADMET | 2 |
| - | 10.1016/S0960-894X(97)10013-0 | Substance-P receptor | 1 |
| - | 10.1016/S0960-894X(97)10013-0 | Substance-K receptor | 1 |
| - | 10.1016/S0960-894X(97)10013-0 | Rattus norvegicus | 1 |
| - | 10.1016/S0960-894X(97)10013-0 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine