Compound Detail
CHEMBL302058
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CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCN=C(N)N)[C@H]2C(=O)O)CC1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL302058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJGSVTBWNGCVCA-CABCVRRESA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
0.51
ALogP
6
HBA
3
HBD
171.9
PSA (Ų)
0.20
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase CHEMBL2095193 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 48.0 | hr | - |
| T1/2 | 7.3 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase | IC50 | = | 4.0 | nM | 8.4 | Inhibitory concentration against human tryptase | 12372541 |
| Tryptase | IC50 | = | 4.0 | nM | 8.4 | Inhibitory activity of compound against human tryptase was determined | 15081014 |
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 |
| 15081014 | 10.1016/j.bmcl.2004.02.011 | Tryptase | 1 |
Data from ChEMBL 36 via Core Engine