Compound Detail
CHEMBL4128213
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CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)C2c2ccc(F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4128213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJPJYTGPDHUHPR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
15
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
4.79
ALogP
6
HBA
1
HBD
93.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 37.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 20.0 | nM | 7.7 | Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed a... | 29805055 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | U2OS | 7 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 4 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 4 |
| 29805055 | 10.1016/j.bmcl.2017.04.060 | Rattus norvegicus | 2 |
| 29805055 | 10.1016/j.bmcl.2017.04.060 | P2X purinoceptor 3 | 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