Compound Detail
CHEMBL3128201
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Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
Basic Information
| ChEMBL ID | CHEMBL3128201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMWUTLVINMJYPK-JZJXAQOMSA-N |
2
Targets
2
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
3.19
ALogP
7
HBA
4
HBD
113.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.43
IC50 1 meas. best 4.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.43 | 9.43 | 0.4 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.63 | 4.63 | 23300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 57.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 32.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| Fu | - | - | Rattus norvegicus |
| T1/2 | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.37 | nM | 9.43 | Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells asse... | 24437735 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 23300.0 | nM | 4.63 | Inhibition of human ERG | 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 | Plasma | 1 |
| 24437735 | 10.1021/jm4017224 | Beta-2 adrenergic receptor | 1 |
| 24437735 | 10.1021/jm4017224 | Beta-1 adrenergic receptor | 1 |
| 24437735 | 10.1021/jm4017224 | Liver microsome | 1 |
| 24437735 | 10.1021/jm4017224 | ADMET | 1 |
| 24437735 | 10.1021/jm4017224 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine