Compound Detail
CHEMBL147013
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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)F
Basic Information
| ChEMBL ID | CHEMBL147013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQBJCPKLQFRGBI-MNNMKWMVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
3.39
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.55
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymase CHEMBL4068 | Ki | 7.25 | 7.25 | 55.8 | 1 |
| Chymotrypsinogen A CHEMBL3314 | Ki | 6.95 | 6.95 | 113.0 | 1 |
| Cathepsin G CHEMBL4071 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymase | Ki | = | 55.8 | nM | 7.25 | Compound was evaluated for inhibitory activity against human heart chymase (HHC) | 9871511 |
| Chymotrypsinogen A | Ki | = | 113.0 | nM | 6.95 | Compound was evaluated for inhibitory activity against Chymotrypsinogen | 9871511 |
| Cathepsin G | Ki | = | 1700.0 | nM | 5.77 | The compound was tested for its potency to inhibit human Cathepsin G | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81220-8 | Cathepsin G | 1 |
| 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