Compound Detail
CHEMBL4173778
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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)C)[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
Basic Information
| ChEMBL ID | CHEMBL4173778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJZZLJBNEVIWCM-CKGACGKLSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
988.1
MW (Da)
-0.01
ALogP
15
HBA
5
HBD
285.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.79 | 7.79 | 16.2 | 2 |
| Guanine nucleotide-binding protein subunit alpha-11 CHEMBL4295740 | IC50 | 6.51 | 6.51 | 309.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 16.22 | nM | 7.79 | Displacement of [3H]PSB-15900 from Gq (unknown origin) expressed in platelet cel... | 29943987 |
| Unchecked | IC50 | = | 16.22 | nM | 7.79 | Inhibition of Gq (unknown origin) coupled with muscarinic M1 receptor expressed ... | 29943987 |
| Guanine nucleotide-binding protein subunit alpha-11 | IC50 | = | 309.03 | nM | 6.51 | Inhibition of recombinant human Gq/11 coupled N-terminal 3His-tagged M1 receptor... | 30055466 |
| Guanine nucleotide-binding protein subunit alpha-11 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of recombinant human Gq/11 coupled N-terminal 3His-tagged M1 receptor... | 30055466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29943987 | 10.1021/acs.jnatprod.8b00222 | Unchecked | 2 |
| 30055466 | 10.1016/j.ejmech.2018.07.023 | Guanine nucleotide-binding protein subunit alpha-11 | 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 |
Data from ChEMBL 36 via Core Engine