Compound Detail
CHEMBL171354
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CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL171354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFADQZMIUQTSPC-CZEMMQRTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
686.8
MW (Da)
3.27
ALogP
7
HBA
4
HBD
171.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymase CHEMBL4068 | Ki | 6.29 | 6.29 | 513.0 | 1 |
| Chymotrypsinogen A CHEMBL3314 | Ki | 4.11 | 4.11 | 77400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymase | Ki | = | 513.0 | nM | 6.29 | Compound was evaluated for inhibitory activity against human heart chymase (HHC) | 9871511 |
| Chymotrypsinogen A | Ki | = | 77400.0 | nM | 4.11 | Compound was evaluated for inhibitory activity against Chymotrypsinogen | 9871511 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871511 | 10.1016/s0960-894x(98)00131-0 | Chymase | 1 |
| 9871511 | 10.1016/s0960-894x(98)00131-0 | Chymotrypsinogen A | 1 |
| 9871511 | 10.1016/s0960-894x(98)00131-0 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine