Compound Detail
CHEMBL38763
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CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL38763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQHFSECYQAQZBN-LSYPWIJNSA-M |
| Parent Compound | CHEMBL1178725 |
| Active Moiety | CHEMBL1178725 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
620.7
MW (Da)
8.23
ALogP
2
HBA
0
HBD
29.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL3942 | IC50 | 10.72 | 10.72 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.019 | nM | 10.72 | Neurokinin (NK1) receptor antagonistic activity was evaluated. | 9873386 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 9873386 | 10.1016/s0960-894x(98)00260-1 | Substance-P receptor | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine