Compound Detail
CHEMBL5205331
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C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5205331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBSQXKHCZCXSLI-VOYJGBGOSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
981.1
MW (Da)
-5.16
ALogP
16
HBA
14
HBD
420.8
PSA (Ų)
0.05
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.41
Ki 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-5 CHEMBL4447 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Albumin CHEMBL3253 | Kd | 7.41 | 7.41 | 39.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.08333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-5 | Ki | = | 2.2 | nM | 8.66 | Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 resid... | 35653695 |
| Albumin | Kd | = | 39.0 | nM | 7.41 | Binding affinity to human serum albumin by fluorescence polarization assay | 35653695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35653695 | 10.1021/acs.jmedchem.2c00306 | Kallikrein-5 | 1 |
| 35653695 | 10.1021/acs.jmedchem.2c00306 | ADMET | 1 |
| 35653695 | 10.1021/acs.jmedchem.2c00306 | Albumin | 1 |
Data from ChEMBL 36 via Core Engine