Compound Detail
CHEMBL3195898
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Basic Information
| ChEMBL ID | CHEMBL3195898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKOYTTWZDJNKOM-AFUMVMLFSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
431.3
MW (Da)
4.82
ALogP
4
HBA
1
HBD
67.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.62
IC50 2 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 5.59 | 5.59 | 2581.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.43 | 5.43 | 3750.0 | 1 |
| Heat shock factor protein 1 CHEMBL5313 | EC50 | 5.31 | 5.31 | 4854.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 2400.0 | nM | 5.62 | PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... | - |
| Type-1 angiotensin II receptor | IC50 | = | 2581.0 | nM | 5.59 | PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... | - |
| Kappa-type opioid receptor | IC50 | = | 3750.0 | nM | 5.43 | PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... | - |
| Heat shock factor protein 1 | EC50 | = | 4854.0 | nM | 5.31 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... | - |
Data from ChEMBL 36 via Core Engine