Compound Detail
CHEMBL4549217
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CNC(=O)O[C@@H](CC(C)C)c1nc([C@@H](O)[C@@H](C)/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H](O)/C=C/C(C)=C\C(C)=C/[C@H](C)[C@H](O)/C=C(C)/C=C/CC(=O)OC)cs1
Basic Information
| ChEMBL ID | CHEMBL4549217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHCVPROLISNQDZ-PJXSTYGASA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
757.0
MW (Da)
8.28
ALogP
10
HBA
4
HBD
147.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.53
Ki 1 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.53 | 6.49 | 296.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.79 | 5.79 | 1611.0 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 5.63 | 5.63 | 2340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 296.0 | nM | 6.53 | Growth inhibition of human 1321N1 cells incubated for 72 hrs by MTT assay | 31990540 |
| Unchecked | IC50 | = | 352.0 | nM | 6.45 | Inhibition of Manduca sexta V-type proton ATPase assessed as reduction in inorga... | 31990540 |
| Adenosine receptor A3 | Ki | = | 1611.0 | nM | 5.79 | Displacement of [3H]PSB-11 from human A3 adenosine receptor expressed in CHO cel... | 31990540 |
| Neutrophil elastase | IC50 | = | 2340.0 | nM | 5.63 | Inhibition of human leukocyte elastase assessed as reduction in pNA release usin... | 31990540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31990540 | 10.1021/acs.jmedchem.9b01887 | Unchecked | 2 |
| 31990540 | 10.1021/acs.jmedchem.9b01887 | Neutrophil elastase | 1 |
| 31990540 | 10.1021/acs.jmedchem.9b01887 | Adenosine receptor A3 | 1 |
| 31990540 | 10.1021/acs.jmedchem.9b01887 | P2X purinoceptor 3 | 1 |
Data from ChEMBL 36 via Core Engine