Compound Detail
CHEMBL1234021
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CCc1nc(N)nc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
Basic Information
| ChEMBL ID | CHEMBL1234021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRWBDAPAGFVYPT-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
618.8
MW (Da)
4.37
ALogP
9
HBA
3
HBD
148.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.57
Kd 1 meas. best 7.1
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human recombinant renin in buffer | 20731374 |
| Renin | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human renin | 21497958 |
| Renin | Kd | = | 79.0 | nM | 7.1 | Binding affinity to human recombinant renin by isothermal titration calorimetry | 20731374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20731374 | 10.1021/jm901885s | Renin | 2 |
| 21497958 | 10.1016/j.ejmech.2011.03.035 | Renin | 1 |
Data from ChEMBL 36 via Core Engine