Compound Detail
CHEMBL4873047
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C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@@H](O)C(C)C)C(C)C)C(=O)N(C)/C(=C\C)C(=O)O[C@H](C(C)C)[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
Basic Information
| ChEMBL ID | CHEMBL4873047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRNDHAQPFNSDEN-CEUPWISKSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
956.1
MW (Da)
0.49
ALogP
14
HBA
5
HBD
276.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.56
Ki 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.5 | 7.5 | 31.6 | 1 |
| Guanine nucleotide-binding protein G(q) subunit alpha CHEMBL3286079 | IC50 | 5.56 | 5.56 | 2754.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 31.62 | nM | 7.5 | Displacement of [3H]-PSB15900 from human platelet membrane Gq incubated for 90 m... | 34197116 |
| Guanine nucleotide-binding protein G(q) subunit alpha | IC50 | = | 2754.23 | nM | 5.56 | Inhibition of wild type GNAQ (unknown origin) expressed in CRISPR/Cas9 engineere... | 34197116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34197116 | 10.1021/acs.jnatprod.1c00194 | Unchecked | 1 |
| 34197116 | 10.1021/acs.jnatprod.1c00194 | Guanine nucleotide-binding protein G(q) subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine