Compound Detail
CHEMBL340098
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CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL340098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJZQKHRYJFXZRK-YDALLXLXSA-N |
| Parent Compound | CHEMBL255384 |
| Active Moiety | CHEMBL255384 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
0.15
ALogP
6
HBA
4
HBD
152.6
PSA (Ų)
0.21
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.58
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypsin-3 CHEMBL4551 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 6.58 | 6.58 | 260.0 | 1 |
| Tryptase beta-1 CHEMBL2617 | Ki | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypsin-3 | IC50 | = | 2.0 | nM | 8.7 | Beta-Trypsin inhibitory activity of compound was determined | 12930148 |
| Serine protease 1 | Ki | = | 260.0 | nM | 6.58 | In vitro inhibition of bovine trypsin. | 12930148 |
| Tryptase beta-1 | Ki | = | 470.0 | nM | 6.33 | In vitro inhibition of human Tryptase beta. | 12930148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12930148 | 10.1021/jm030050p | Tryptase beta-1 | 1 |
| 12930148 | 10.1021/jm030050p | Serine protease 1 | 1 |
| 12930148 | 10.1021/jm030050p | Trypsin-3 | 1 |
Data from ChEMBL 36 via Core Engine