Compound Detail
CHEMBL223619
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CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCO[N+](=O)[O-])c(F)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL223619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYFLFDUHWDKMBP-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
455.9
MW (Da)
3.32
ALogP
8
HBA
0
HBD
113.6
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.68
IC50 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | EC50 | 7.68 | 6.435 | 21.0 | 2 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | EC50 | = | 21.0 | nM | 7.68 | Vasodilation of phenylephrine-induced contraction in Wistar rat aorta | 17335184 |
| Rattus norvegicus | EC50 | = | 6500.0 | nM | 5.19 | Vasodilation of phenylephrine-induced contraction in Wistar rat aorta in the pre... | 17335184 |
| Prostaglandin G/H synthase 2 | IC50 | = | 6900.0 | nM | 5.16 | Activity of COX2 in human heparinized blood assessed as inhibition of LPS-induce... | 17335184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17335184 | 10.1021/jm0607247 | Rattus norvegicus | 2 |
| 17335184 | 10.1021/jm0607247 | Serum | 1 |
| 17335184 | 10.1021/jm0607247 | ADMET | 1 |
| 17335184 | 10.1021/jm0607247 | Prostaglandin G/H synthase 2 | 1 |
| 17335184 | 10.1021/jm0607247 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine