Compound Detail
CHEMBL141034
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Basic Information
| ChEMBL ID | CHEMBL141034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLHMBBKPLFEDFA-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
431.4
MW (Da)
5.90
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.15 | 9.1 | 0.7 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.7 | nM | 9.15 | Displacement of [125I]substance P from human recombinant NK1 receptor expressed ... | 23477943 |
| Substance-P receptor | IC50 | = | 0.9 | nM | 9.05 | Binding affinity at human tachykinin receptor 1 by measuring its ability to disp... | 9804702 |
| Sodium-dependent serotonin transporter | IC50 | = | 14.0 | nM | 7.85 | Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cel... | 23477943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9804702 | 10.1021/jm980376b | Substance-P receptor | 1 |
| 23477943 | 10.1016/j.bmc.2013.02.010 | Sodium-dependent serotonin transporter | 1 |
| 23477943 | 10.1016/j.bmc.2013.02.010 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine