Compound Detail
CHEMBL5405597
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CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccccc2OCCOCCOCCOCCNC(=O)c2ccc(-c3c4ccc(N(C)C)cc4[o+]c4cc(N(C)C)ccc34)c(C(=O)[O-])c2)nc2ncnn12
Basic Information
| ChEMBL ID | CHEMBL5405597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMYGMNICUFSQDV-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
997.5
MW (Da)
8.05
ALogP
15
HBA
2
HBD
188.3
PSA (Ų)
0.03
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 3 CHEMBL4523856 | EC50 | 5.47 | 5.47 | 3388.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 3 | EC50 | = | 3388.44 | nM | 5.47 | 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 | 5 |
| 37907069 | 10.1021/acs.jmedchem.3c01707 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine