Compound Detail
CHEMBL238866
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CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1ccc(F)c(F)c1)O2
Basic Information
| ChEMBL ID | CHEMBL238866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGOGQLRJKMMHMF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
3.83
ALogP
7
HBA
2
HBD
116.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 66.0 | nM | 7.18 | Inhibition of human renin by fluorescent tGFP assay | 17574423 |
| Cytochrome P450 3A4 | IC50 | = | 920.0 | nM | 6.04 | Inhibition of CYP3A4 | 17574423 |
| Cytochrome P450 2D6 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of CYP2D6 | 17574423 |
| Cytochrome P450 2C9 | IC50 | = | 8300.0 | nM | 5.08 | Inhibition of CYP2C9 | 17574423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17574423 | 10.1016/j.bmc.2007.05.069 | Renin | 1 |
| 17574423 | 10.1016/j.bmc.2007.05.069 | Liver microsomes | 1 |
| 17574423 | 10.1016/j.bmc.2007.05.069 | No relevant target | 1 |
| 17574423 | 10.1016/j.bmc.2007.05.069 | Caco-2 | 1 |
| 17574423 | 10.1016/j.bmc.2007.05.069 | Cytochrome P450 3A4 | 1 |
| 17574423 | 10.1016/j.bmc.2007.05.069 | Cytochrome P450 2D6 | 1 |
| 17574423 | 10.1016/j.bmc.2007.05.069 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine