Compound Detail
CHEMBL5394725
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CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccc(OCCCCCCNC(=O)c3ccc(-c4c5ccc(N(C)C)cc5[o+]c5cc(N(C)C)ccc45)c(C(=O)[O-])c3)cc2)nc2ncnn12
Basic Information
| ChEMBL ID | CHEMBL5394725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGKIBIYUZNGLGA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
921.5
MW (Da)
9.56
ALogP
12
HBA
2
HBD
160.6
PSA (Ų)
0.04
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 3 CHEMBL4523856 | EC50 | 4.95 | 4.95 | 11220.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 3 | EC50 | = | 11220.18 | nM | 4.95 | Total binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type huma... | 37907069 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37907069 | 10.1021/acs.jmedchem.3c01707 | G-protein coupled receptor 3 | 4 |
Data from ChEMBL 36 via Core Engine