Compound Detail
CHEMBL3596492
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Basic Information
| ChEMBL ID | CHEMBL3596492 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGAVJQRYUXAJGE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
6.42
ALogP
3
HBA
0
HBD
36.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Substance-P receptor CHEMBL1764942 | IC50 | 9.54 | 9.54 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.02 | 8.02 | 9.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.2 | nM | 9.7 | Binding affinity to human NK1 receptor | 26048800 |
| Substance-P receptor | IC50 | = | 0.29 | nM | 9.54 | Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 ... | 26048800 |
| Unchecked | IC50 | = | 9.5 | nM | 8.02 | 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 | Gerbillinae | 5 |
| 26048800 | 10.1016/j.bmcl.2015.04.098 | ADMET | 2 |
| 26048800 | 10.1016/j.bmcl.2015.04.098 | Substance-P receptor | 2 |
| 26048800 | 10.1016/j.bmcl.2015.04.098 | Unchecked | 2 |
| 26048800 | 10.1016/j.bmcl.2015.04.098 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine