Compound Detail
CHEMBL4546097
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Basic Information
| ChEMBL ID | CHEMBL4546097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYJPVPHNGWEIBT-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
16
Publications
0
Known Names
Molecular Properties
475.3
MW (Da)
3.43
ALogP
8
HBA
1
HBD
91.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Short transient receptor potential channel 5 CHEMBL1250411 | IC50 | 9.28 | 8.655 | 0.5 | 2 |
| Short transient receptor potential channel 4 CHEMBL4295971 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.0 | mL.min-1.kg-1 | Mus musculus |
| Fu | 0.004 | - | Mus musculus |
| T1/2 | 3.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Short transient receptor potential channel 5 | IC50 | = | 0.52 | nM | 9.28 | Inhibition of human TRPC5 expressed in human T-REx-293 cells assessed as reducti... | 30943030 |
| Short transient receptor potential channel 5 | IC50 | = | 9.3 | nM | 8.03 | Inhibition of human TRPC5 expressed in human T-REx-293 cells assessed as reducti... | 30943030 |
| Short transient receptor potential channel 4 | IC50 | = | 46.0 | nM | 7.34 | Inhibition of human TRPC4 expressed in human T-REx-293 cells coexpressing M1 rec... | 30943030 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30943030 | 10.1021/acs.jmedchem.8b01954 | ADMET | 6 |
| - | 10.6019/CHEMBL5303304 | U2OS | 6 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 5 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 4 |
| 30943030 | 10.1021/acs.jmedchem.8b01954 | Short transient receptor potential channel 5 | 2 |
| 30943030 | 10.1021/acs.jmedchem.8b01954 | Short transient receptor potential channel 4 | 1 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
| - | 10.6019/CHEMBL5665443 | DNA-3-methyladenine glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Adenine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 2 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease III-like protein 1 | 1 |
| - | 10.6019/CHEMBL5665443 | N-glycosylase/DNA lyase | 1 |
| - | 10.6019/CHEMBL5665443 | Single-strand selective monofunctional uracil DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | G/T mismatch-specific thymine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
Data from ChEMBL 36 via Core Engine