Compound Detail
CHEMBL127185
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CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL127185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVBNSYJPYYBETO-LDXVYITESA-N |
| Parent Compound | CHEMBL270434 |
| Active Moiety | CHEMBL270434 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
1.03
ALogP
6
HBA
3
HBD
143.8
PSA (Ų)
0.25
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Ki 2 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase beta-1 CHEMBL2617 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Trypsin-3 CHEMBL4551 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 6.02 | 6.02 | 960.0 | 1 |
| Tryptase beta-1 CHEMBL2617 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase beta-1 | IC50 | = | 2.0 | nM | 8.7 | Inhibitory activity of compound was determined against human Tryptase beta | 12930148 |
| Trypsin-3 | IC50 | = | 4.0 | nM | 8.4 | Beta-Trypsin inhibitory activity of compound was determined | 12930148 |
| Serine protease 1 | Ki | = | 960.0 | nM | 6.02 | In vitro inhibition of bovine trypsin. | 12930148 |
| Tryptase beta-1 | Ki | = | 14000.0 | nM | 4.85 | In vitro inhibition of human Tryptase beta. | 12930148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12930148 | 10.1021/jm030050p | Tryptase beta-1 | 2 |
| 12930148 | 10.1021/jm030050p | Serine protease 1 | 1 |
| 12930148 | 10.1021/jm030050p | Trypsin-3 | 1 |
Data from ChEMBL 36 via Core Engine