Compound Detail
CHEMBL4471610
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CO[C@@H]1/C(C)=C/C=C/CCOC(=O)C/C=C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL4471610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEYUXRUNTCBNSI-GNVMUULTSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
484.7
MW (Da)
5.79
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.46
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.12
Ki 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.12 | 7.75 | 0.8 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.21 | 6.21 | 609.0 | 1 |
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 5.88 | 5.88 | 1310.0 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 5.23 | 5.23 | 5850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.757 | nM | 9.12 | Growth inhibition of human 1321N1 cells incubated for 72 hrs by MTT assay | 31990540 |
| Unchecked | IC50 | = | 413.0 | nM | 6.38 | Inhibition of Manduca sexta V-type proton ATPase assessed as reduction in inorga... | 31990540 |
| Adenosine receptor A3 | Ki | = | 609.0 | nM | 6.21 | Displacement of [3H]PSB-11 from human A3 adenosine receptor expressed in CHO cel... | 31990540 |
| P2X purinoceptor 3 | IC50 | = | 1310.0 | nM | 5.88 | Inhibition of human P2X3 assessed as reduction in agonist-induced intracellular ... | 31990540 |
| Neutrophil elastase | IC50 | = | 5850.0 | nM | 5.23 | 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 | 3 |
| 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