Compound Detail
CHEMBL241663
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CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2
Basic Information
| ChEMBL ID | CHEMBL241663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UERMDDSMFCIPGD-DEOSSOPVSA-N |
3
Targets
5
Activities
1
Assay Types
11
PK Parameters
10
Publications
0
Known Names
Molecular Properties
521.5
MW (Da)
5.13
ALogP
6
HBA
2
HBD
107.4
PSA (Ų)
0.44
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 7.32 | 7.32 | 48.0 | 3 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 26.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 728.68 | nM | Rattus norvegicus |
| F | 19.0 | % | Canis lupus familiaris |
| F | 74.0 | % | Rattus norvegicus |
| F | 74.0 | % | Rattus norvegicus |
| F | 19.0 | % | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| T1/2 | 10.0 | hr | Canis lupus familiaris |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| T1/2 | 10.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 48.0 | nM | 7.32 | Inhibition of human renin by fluorescent tGFP assay | 17574423 |
| Renin | IC50 | = | 48.0 | nM | 7.32 | Inhibition of human recombinant renin in buffer | 20731374 |
| Renin | IC50 | = | 48.0 | nM | 7.32 | Inhibition of recombinant human renin | 28601508 |
| Cytochrome P450 2D6 | IC50 | = | 430.0 | nM | 6.37 | Inhibition of CYP2D6 | 17574423 |
| Cytochrome P450 3A4 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of CYP3A4 | 17574423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17574423 | 10.1016/j.bmc.2007.05.069 | Rattus norvegicus | 5 |
| 17574423 | 10.1016/j.bmc.2007.05.069 | Canis familiaris | 2 |
| 20731374 | 10.1021/jm901885s | Rattus norvegicus | 2 |
| 20731374 | 10.1021/jm901885s | Canis familiaris | 2 |
| 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 | Cytochrome P450 3A4 | 1 |
| 17574423 | 10.1016/j.bmc.2007.05.069 | Cytochrome P450 2D6 | 1 |
| 20731374 | 10.1021/jm901885s | Renin | 1 |
| 28601508 | 10.1016/j.bmc.2017.05.032 | Renin | 1 |
Data from ChEMBL 36 via Core Engine