Compound Detail
CHEMBL2048705
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CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2048705 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFMHTCYEKYYWDD-ZOEOTTPFSA-N |
| Parent Compound | CHEMBL2078667 |
| Active Moiety | CHEMBL2078667 |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
499.1
MW (Da)
3.17
ALogP
5
HBA
3
HBD
98.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2109.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 14.7 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 1154.15 | nM | Macaca fascicularis |
| F | 18.5 | % | Macaca fascicularis |
| T1/2 | 10.8 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human purified renin | 22726934 |
| Renin | IC50 | = | 25.0 | nM | 7.6 | Inhibition of renin in cynomolgus monkey plasma | 22726934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22726934 | 10.1016/j.bmcl.2012.05.092 | Cynomolgus monkey | 6 |
| 22726934 | 10.1016/j.bmcl.2012.05.092 | Unchecked | 4 |
| 22726934 | 10.1016/j.bmcl.2012.05.092 | Renin | 2 |
| 22726934 | 10.1016/j.bmcl.2012.05.092 | ADMET | 1 |
| 23598247 | 10.1016/j.bmc.2013.03.022 | Rattus norvegicus | 1 |
| 23598247 | 10.1016/j.bmc.2013.03.022 | Renin | 1 |
Data from ChEMBL 36 via Core Engine