Compound Detail
CHEMBL4547537
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N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cn3)[C@](O)(CN)C2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4547537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLVZWRUVPREQAW-RDJZCZTQSA-N |
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
491.4
MW (Da)
0.80
ALogP
8
HBA
2
HBD
154.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 4 CHEMBL3119 | IC50 | 9.3 | 8.8 | 0.5 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.8 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 64.0 | % | Rattus norvegicus |
| MRT | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 4 | IC50 | = | 0.5 | nM | 9.3 | Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibi... | 30500190 |
| Transient receptor potential cation channel subfamily V member 4 | IC50 | = | 5.0 | nM | 8.3 | FLIPR Assay for hTRPV4 Expressed in BHK Cells: TRPV4 channel activation results ... | - |
| Cytochrome P450 3A4 | IC50 | = | 300.0 | nM | 6.52 | Reversible inhibition of CYP3A4 (unknown origin) in presence of NADPH by vivid r... | 30500190 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of human ERG expressed in CHO cells by Qpatch assay | 30500190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30500190 | 10.1021/acs.jmedchem.8b01344 | ADMET | 5 |
| 30500190 | 10.1021/acs.jmedchem.8b01344 | No relevant target | 3 |
| 30500190 | 10.1021/acs.jmedchem.8b01344 | Cytochrome P450 3A4 | 2 |
| 30500190 | 10.1021/acs.jmedchem.8b01344 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30500190 | 10.1021/acs.jmedchem.8b01344 | HepG2 | 1 |
| 30500190 | 10.1021/acs.jmedchem.8b01344 | Transient receptor potential cation channel subfamily V member 4 | 1 |
Data from ChEMBL 36 via Core Engine