Compound Detail
CHEMBL275228
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Nc1cnc(-c2ccncc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL275228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAPFLCVXIMWPQO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
560.6
MW (Da)
2.14
ALogP
8
HBA
3
HBD
149.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymase CHEMBL4068 | Ki | 7.07 | 7.07 | 84.7 | 1 |
| Chymotrypsin-C CHEMBL2386 | Ki | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymase | Ki | = | 84.7 | nM | 7.07 | In vitro inhibitory activity was determined against human heart chymase | 11312928 |
| Chymotrypsin-C | Ki | = | 240.0 | nM | 6.62 | In vitro inhibitory activity was determined against bovine pancreas chymotrypsin | 11312928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11312928 | 10.1021/jm000497n | Chymase | 1 |
| 11312928 | 10.1021/jm000497n | Chymotrypsin-C | 1 |
| 11312928 | 10.1021/jm000497n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine