Compound Detail
CHEMBL3113975
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CS(=O)(=O)Nc1cc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OCC1CC1
Basic Information
| ChEMBL ID | CHEMBL3113975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHDZHEYWNQYONL-MHZLTWQESA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
687.5
MW (Da)
6.32
ALogP
8
HBA
1
HBD
127.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 9.92 | 9.905 | 0.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.667 | hr | Homo sapiens |
| T1/2 | 1.75 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 0.12 | nM | 9.92 | Inhibition of PDE4 activity in human PBMC assessed as inhibition of LPS-induced ... | 24400806 |
| Phosphodiesterase 4 | IC50 | = | 0.13 | nM | 9.89 | Inhibition of PDE4 isolated from human U937 cells assessed as reduction in cAMP ... | 24400806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24400806 | 10.1021/jm401549m | ADMET | 4 |
| 24400806 | 10.1021/jm401549m | Molecular identity unknown | 2 |
| 24400806 | 10.1021/jm401549m | Phosphodiesterase 4 | 2 |
| 24400806 | 10.1021/jm401549m | Caco-2 | 1 |
| 24400806 | 10.1021/jm401549m | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine