Compound Detail
CHEMBL556604
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[N+]1(C)CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3.[I-]
Basic Information
| ChEMBL ID | CHEMBL556604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKJKCPKPSSVUHY-GRTNUQQKSA-M |
| Parent Compound | CHEMBL515679 |
| Active Moiety | CHEMBL515679 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
382.4
MW (Da)
2.73
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.46
Ki 1 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098 | IC50 | 5.46 | 5.46 | 3484.0 | 1 |
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 | IC50 | = | 3484.0 | nM | 5.46 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... | - |
| GABA-A receptor; anion channel | Ki | = | 38000.0 | nM | 4.42 | Binding affinity, determined by its ability to displace the [3H]GABA from Gamma-... | 3027337 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34908407 | 10.1021/acs.jmedchem.1c00290 | Unchecked | 3 |
| 3027337 | 10.1021/jm00385a003 | GABA-A receptor; anion channel | 1 |
| 34908407 | 10.1021/acs.jmedchem.1c00290 | CD4+ve Th | 1 |
Data from ChEMBL 36 via Core Engine