Compound Detail
CHEMBL240813
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CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNS(C)(=O)=O)C(=O)C(C)(c1cc(F)cc(F)c1)O2
Basic Information
| ChEMBL ID | CHEMBL240813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAMCIKGNVJZNAS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
2.34
ALogP
8
HBA
3
HBD
153.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.66 | 5.66 | 2180.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.82 | 4.82 | 15100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5667 | hr | Homo sapiens |
| T1/2 | 0.4167 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 630.0 | nM | 6.2 | Inhibition of human renin by fluorescent tGFP assay | 17574423 |
| Cytochrome P450 3A4 | IC50 | = | 2180.0 | nM | 5.66 | Inhibition of CYP3A4 | 17574423 |
| Cytochrome P450 2D6 | IC50 | = | 15100.0 | nM | 4.82 | Inhibition of CYP2D6 | 17574423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17574423 | 10.1016/j.bmc.2007.05.069 | Liver microsomes | 2 |
| 17574423 | 10.1016/j.bmc.2007.05.069 | Renin | 1 |
| 17574423 | 10.1016/j.bmc.2007.05.069 | Caco-2 | 1 |
| 17574423 | 10.1016/j.bmc.2007.05.069 | No relevant target | 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 |
Data from ChEMBL 36 via Core Engine