Compound Detail
CHEMBL3596494
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CC(C)N1CCC(COCc2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)(c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3596494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMGUYNHHTVEEHW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
7.20
ALogP
3
HBA
0
HBD
36.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL1764942 | IC50 | 9.41 | 9.41 | 0.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.39 | nM | 9.41 | Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 ... | 26048800 |
| Unchecked | IC50 | = | 450.0 | nM | 6.35 | Displacement of [3H]-citalopram from gerbil SERT expressed in HEK293 cell membra... | 26048800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26048800 | 10.1016/j.bmcl.2015.04.098 | Unchecked | 2 |
| 26048800 | 10.1016/j.bmcl.2015.04.098 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine