Compound Detail
CHEMBL343968
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CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL343968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTOFUXGQJCLRCU-UOXQYSJJSA-N |
1
Targets
3
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
706.0
MW (Da)
4.74
ALogP
8
HBA
4
HBD
144.8
PSA (Ų)
0.14
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.12 | 8.3967 | 0.8 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3400.0 | ng.hr.mL-1 | Simiiformes |
| AUC | 260.0 | ng.hr.mL-1 | Simiiformes |
| AUC | 1100.0 | ng.hr.mL-1 | Mustela putorius furo |
| AUC | 1300.0 | ng.hr.mL-1 | Rattus norvegicus |
| F | 3.1 | % | Simiiformes |
| F | 68.0 | % | Mustela putorius furo |
| F | 27.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.76 | nM | 9.12 | In vitro inhibitory concentration against monkey plasma renin at pH 7.4 | 8474102 |
| Renin | IC50 | = | 2.6 | nM | 8.59 | In vitro inhibitory concentration against human plasma renin at pH 7.4 | 8474102 |
| Renin | IC50 | = | 33.0 | nM | 7.48 | In vitro inhibitory concentration against dog plasma renin at pH 7.4 | 8474102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8474102 | 10.1021/jm00056a006 | Rattus norvegicus | 7 |
| 8474102 | 10.1021/jm00056a006 | ADMET | 6 |
| 8474102 | 10.1021/jm00056a006 | Renin | 4 |
| 8474102 | 10.1021/jm00056a006 | Mustela putorius furo | 3 |
| 8474102 | 10.1021/jm00056a006 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine