Compound Detail
CHEMBL3128180
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
Cc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
Basic Information
| ChEMBL ID | CHEMBL3128180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCDCTMROVJZCQS-FBHSLPMESA-N |
5
Targets
5
Activities
2
Assay Types
5
PK Parameters
15
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
3.91
ALogP
6
HBA
3
HBD
87.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.05
EC50 1 meas. best 8.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.94 | 8.94 | 1.1 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.38 | 4.38 | 41800.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.17 | 4.17 | 67200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 62.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 46.0 | % | Rattus norvegicus |
| Fu | 0.11 | - | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 1.15 | nM | 8.94 | Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells asse... | 24437735 |
| Sodium-dependent serotonin transporter | IC50 | = | 89.0 | nM | 7.05 | Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins prior t... | 24437735 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of human ERG | 24437735 |
| Cytochrome P450 3A4 | IC50 | = | 41800.0 | nM | 4.38 | Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hy... | 24437735 |
| Cytochrome P450 2C9 | IC50 | = | 67200.0 | nM | 4.17 | Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac alpha'-hyd... | 24437735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24437735 | 10.1021/jm4017224 | Rattus norvegicus | 3 |
| 24437735 | 10.1021/jm4017224 | Beta-3 adrenergic receptor | 2 |
| 24437735 | 10.1021/jm4017224 | Cytochrome P450 3A4 | 1 |
| 24437735 | 10.1021/jm4017224 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24437735 | 10.1021/jm4017224 | Unchecked | 1 |
| 24437735 | 10.1021/jm4017224 | Sodium channel protein type 5 subunit alpha | 1 |
| 24437735 | 10.1021/jm4017224 | Beta-2 adrenergic receptor | 1 |
| 24437735 | 10.1021/jm4017224 | Beta-1 adrenergic receptor | 1 |
| 24437735 | 10.1021/jm4017224 | Sodium-dependent serotonin transporter | 1 |
| 24437735 | 10.1021/jm4017224 | Liver microsome | 1 |
| 24437735 | 10.1021/jm4017224 | Cytochrome P450 2D6 | 1 |
| 24437735 | 10.1021/jm4017224 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 24437735 | 10.1021/jm4017224 | ADMET | 1 |
| 24437735 | 10.1021/jm4017224 | Cytochrome P450 2C9 | 1 |
| 24437735 | 10.1021/jm4017224 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine