Compound Detail
CHEMBL39595
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[N+]1(CCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)Cc3cccc(OC(C)C)c3)C2)CCC2(CC1)NCCc1ccccc12.[I-]
Basic Information
| ChEMBL ID | CHEMBL39595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAAAOAHFZRZVRF-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1178749 |
| Active Moiety | CHEMBL1178749 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
663.8
MW (Da)
7.95
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL3942 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 4.8 | nM | 8.32 | Neurokinin (NK1) receptor antagonistic activity was evaluated. | 9873386 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873386 | 10.1016/s0960-894x(98)00260-1 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine