Compound Detail
CHEMBL113591
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CN(CCCCc1ccccc1)C(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCCN(C(=N)N)C3)[C@H]2C(=O)O)CC1
Basic Information
| ChEMBL ID | CHEMBL113591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USPWLAOSWVJNQB-NRSZHQCHSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
1.71
ALogP
5
HBA
3
HBD
154.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase CHEMBL2095193 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 48.0 | hr | - |
| T1/2 | 23.9 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase | IC50 | = | 6.0 | nM | 8.22 | Inhibitory concentration against human tryptase | 12372541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372541 | 10.1016/s0960-894x(02)00689-3 | Unchecked | 5 |
| 12372541 | 10.1016/s0960-894x(02)00689-3 | No relevant target | 2 |
| 12372541 | 10.1016/s0960-894x(02)00689-3 | Tryptase | 1 |
Data from ChEMBL 36 via Core Engine