Compound Detail
CHEMBL430526
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CC1=CCN(C(=O)[C@H](Cc2ccc(C(=N)N)cc2)NS(=O)(=O)c2ccc3c(c2)CN(C)CC3)[C@@H](C(=O)O)C1
Basic Information
| ChEMBL ID | CHEMBL430526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDHBBBQAVLNJBL-BJKOFHAPSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
1.48
ALogP
6
HBA
4
HBD
156.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL209 | Ki | 9.34 | 9.34 | 0.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 45.0 | % | Canis lupus familiaris |
| T1/2 | 0.8 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 0.46 | nM | 9.34 | Binding affinity against Trypsin | 10669559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669559 | 10.1021/jm990412m | Serine protease 1 | 1 |
| 10669559 | 10.1021/jm990412m | ADMET | 1 |
| 10669559 | 10.1021/jm990412m | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine