Compound Detail
CHEMBL4065344
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CN(C)C(=O)c1cccc(S(=O)(=O)N2CSC[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4065344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNBYQFKUVLIBOS-BDYUSTAISA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
746.6
MW (Da)
5.31
ALogP
9
HBA
0
HBD
129.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.46 | 10.36 | 0.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 267.87 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.035 | nM | 10.46 | Inhibition of PDE4 in human PBMC assessed as reduction in LPS-induced TNFalpha r... | 29200281 |
| Unchecked | IC50 | = | 0.055 | nM | 10.26 | Inhibition of PDE4 in human U937 cell lysates assessed as residual cAMP after 2.... | 29200281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29200281 | 10.1021/acs.jmedchem.7b01044 | ADMET | 4 |
| 29200281 | 10.1021/acs.jmedchem.7b01044 | Unchecked | 2 |
| 29200281 | 10.1021/acs.jmedchem.7b01044 | Plasma | 2 |
| 29200281 | 10.1021/acs.jmedchem.7b01044 | Liver | 1 |
Data from ChEMBL 36 via Core Engine