Compound Detail
CHEMBL4085013
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CC(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL4085013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZSHSERVJMFGOL-NQFWNBCBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
947.8
MW (Da)
5.22
ALogP
11
HBA
7
HBD
241.8
PSA (Ų)
0.04
QED
4
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloblastin CHEMBL3900 | Ki | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloblastin | Ki | = | 21.0 | nM | 7.68 | 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 | 3 |
| 29442501 | 10.1021/acs.jmedchem.7b01416 | Unchecked | 1 |
| 29442501 | 10.1021/acs.jmedchem.7b01416 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine