Compound Detail
CHEMBL4071346
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CCCC(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL4071346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFLWZFQWSBQYPS-FPHNQDJVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
977.9
MW (Da)
6.15
ALogP
11
HBA
8
HBD
250.6
PSA (Ų)
0.03
QED
4
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloblastin CHEMBL3900 | Ki | 8.27 | 8.27 | 5.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloblastin | Ki | = | 5.4 | nM | 8.27 | Inhibition of human PR3 using ABZ-VADnVADYQ-EDDnp as substrate by FRET assay | 29442501 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29442501 | 10.1021/acs.jmedchem.7b01416 | Myeloblastin | 7 |
| 29442501 | 10.1021/acs.jmedchem.7b01416 | Neutrophil elastase | 2 |
| 29442501 | 10.1021/acs.jmedchem.7b01416 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine