Compound Detail
CHEMBL1306565
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
CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL1306565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXQCTESRRZBPHJ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4302011 |
| Active Moiety | CHEMBL4302011 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
4.01
ALogP
7
HBA
1
HBD
131.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.02
IC50 1 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 CHEMBL2096976 | IC50 | 5.99 | 5.99 | 1025.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.02 | 4.9633 | 9578.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 | IC50 | = | 1025.0 | nM | 5.99 | PUBCHEM_BIOASSAY: Counterscreen for agonists of nuclear receptor subfamily 2, gr... | - |
| Unchecked | EC50 | = | 9578.0 | nM | 5.02 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
| Unchecked | EC50 | = | 11384.0 | nM | 4.94 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
| Unchecked | EC50 | = | 11708.0 | nM | 4.93 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22329602 | 10.1021/jm201348t | Muscarinic acetylcholine receptor M1 | 3 |
Data from ChEMBL 36 via Core Engine