Compound Detail
CHEMBL451603
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COc1cccc(CN(C(=O)C2=C(c3ccc(CN(C)Cc4c(F)ccc(F)c4Cl)cc3)CC3CNCC2N3)C2CC2)c1C
Basic Information
| ChEMBL ID | CHEMBL451603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CREVUVNBDPPGJU-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
621.2
MW (Da)
5.85
ALogP
5
HBA
2
HBD
56.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.54 | 7.965 | 2.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 12.0 | % | Rattus norvegicus |
| T1/2 | 3.6 | hr | Rattus norvegicus |
| Tmax | 3.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 2.9 | nM | 8.54 | Inhibition of human recombinant rennin in buffer assessed as accumulation of ang... | 19358611 |
| Renin | IC50 | = | 41.0 | nM | 7.39 | Inhibition of human recombinant rennin in human plasma assessed as accumulation ... | 19358611 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19358611 | 10.1021/jm900022f | Rattus norvegicus | 3 |
| 19358611 | 10.1021/jm900022f | Renin | 2 |
Data from ChEMBL 36 via Core Engine