Compound Detail
CHEMBL239085
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CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1ccccc1)O2
Basic Information
| ChEMBL ID | CHEMBL239085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQHQDWYHACOCCN-RUZDIDTESA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
2.65
ALogP
7
HBA
3
HBD
136.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Renin CHEMBL286 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 530.0 | nM | 6.28 | Inhibition of CYP3A4 | 17574423 |
| Renin | IC50 | = | 860.0 | nM | 6.07 | Inhibition of human renin by fluorescent tGFP assay | 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