Compound Detail
CHEMBL3763594
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
O=C(Cn1cccnc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
Basic Information
| ChEMBL ID | CHEMBL3763594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLXXAPYWQLPUAG-QZNHQXDQSA-N |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
14
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
2.28
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.6
EC50 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.66 | 8.66 | 2.2 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 24.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 2.2 | nM | 8.66 | Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses... | 26709102 |
| Sodium-dependent serotonin transporter | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins foll... | 26709102 |
| Cytochrome P450 2D6 | IC50 | = | 39000.0 | nM | 4.41 | Inhibition of CYP2D6 in human liver microsomes assessed as dextraomethorphan O-d... | 26709102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26709102 | 10.1021/acs.jmedchem.5b01372 | Unchecked | 6 |
| 26709102 | 10.1021/acs.jmedchem.5b01372 | Rattus norvegicus | 4 |
| 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 | Cytochrome P450 2C9 | 1 |
| 26709102 | 10.1021/acs.jmedchem.5b01372 | Cytochrome P450 2D6 | 1 |
| 26709102 | 10.1021/acs.jmedchem.5b01372 | Cytochrome P450 3A4 | 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 | No relevant target | 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