Compound Detail
CHEMBL322538
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N=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)OCCc3ccccc3)CC2)[C@@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL322538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXQBHQLSEXDXIE-SJORKVTESA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
0.28
ALogP
6
HBA
4
HBD
169.4
PSA (Ų)
0.18
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase CHEMBL2095193 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 48.0 | hr | - |
| T1/2 | 7.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase | IC50 | = | 0.7 | nM | 9.15 | In vitro inhibition of human tryptase. | 12372540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372540 | 10.1016/s0960-894x(02)00688-1 | Unchecked | 5 |
| 12372540 | 10.1016/s0960-894x(02)00688-1 | ADMET | 2 |
| 12372540 | 10.1016/s0960-894x(02)00688-1 | Tryptase | 1 |
Data from ChEMBL 36 via Core Engine