Compound Detail
CHEMBL4288881
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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@@H]([C@@H](C)OC)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
Basic Information
| ChEMBL ID | CHEMBL4288881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVYLWCAYZGFGNF-WBWCVGBTSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
960.1
MW (Da)
-0.65
ALogP
15
HBA
5
HBD
285.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Guanine nucleotide binding protein q polypeptide CHEMBL4523309 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
| GNAQ/GNA11 CHEMBL4523620 | IC50 | 7.0 | 7.0 | 100.0 | 3 |
| Guanine nucleotide-binding protein subunit alpha-11 CHEMBL4295740 | IC50 | 6.82 | 6.815 | 150.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Guanine nucleotide binding protein q polypeptide | IC50 | = | 95.0 | nM | 7.02 | Inhibition of Gq-mediated signalling in CHOK1 cells stably expressing M1 muscari... | 31841625 |
| GNAQ/GNA11 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of G-alphaq/11 in human platelet rich plasma assessed as inhibition o... | 31841625 |
| GNAQ/GNA11 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of G-alphaq/11 in human platelet rich plasma assessed as inhibition o... | 31841625 |
| GNAQ/GNA11 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Galphaq/11 (unknown origin) | 33715360 |
| Guanine nucleotide-binding protein subunit alpha-11 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of recombinant human Gq/11 coupled N-terminal 3His-tagged M1 receptor... | 30055466 |
| Guanine nucleotide-binding protein subunit alpha-11 | IC50 | = | 154.88 | nM | 6.81 | Inhibition of recombinant human Gq/11 coupled N-terminal 3His-tagged M1 receptor... | 30055466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30055466 | 10.1016/j.ejmech.2018.07.023 | Guanine nucleotide-binding protein subunit alpha-11 | 2 |
| 31841625 | 10.1021/acs.jmedchem.9b01452 | GNAQ/GNA11 | 2 |
| 30055466 | 10.1016/j.ejmech.2018.07.023 | Guanine nucleotide-binding protein G(o) subunit alpha | 1 |
| 30055466 | 10.1016/j.ejmech.2018.07.023 | Guanine nucleotide-binding protein G(s) subunit alpha isoforms XLas | 1 |
| 31841625 | 10.1021/acs.jmedchem.9b01452 | Guanine nucleotide binding protein q polypeptide | 1 |
| 33715360 | 10.1021/acs.jmedchem.0c01977 | GNAQ/GNA11 | 1 |
Data from ChEMBL 36 via Core Engine