Compound Detail
CHEMBL3764592
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O=C(Cn1ccccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
Basic Information
| ChEMBL ID | CHEMBL3764592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSUZTUCBYOJAHK-SGIRGMQISA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
2.88
ALogP
5
HBA
3
HBD
83.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.37
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.37 | 8.37 | 4.3 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 4.3 | nM | 8.37 | Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses... | 26709102 |
| Sodium-dependent serotonin transporter | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins foll... | 26709102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26709102 | 10.1021/acs.jmedchem.5b01372 | Unchecked | 5 |
| 26709102 | 10.1021/acs.jmedchem.5b01372 | Beta-3 adrenergic receptor | 2 |
| 26709102 | 10.1021/acs.jmedchem.5b01372 | Beta-1 adrenergic receptor | 1 |
| 26709102 | 10.1021/acs.jmedchem.5b01372 | Beta-2 adrenergic receptor | 1 |
| 26709102 | 10.1021/acs.jmedchem.5b01372 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 26709102 | 10.1021/acs.jmedchem.5b01372 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 26709102 | 10.1021/acs.jmedchem.5b01372 | Sodium channel protein type 5 subunit alpha | 1 |
| 26709102 | 10.1021/acs.jmedchem.5b01372 | Sodium-dependent serotonin transporter | 1 |
| 26709102 | 10.1021/acs.jmedchem.5b01372 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine