Compound Detail
CHEMBL473106
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Basic Information
| ChEMBL ID | CHEMBL473106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQWLITYTSYRLNQ-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
346.5
MW (Da)
4.04
ALogP
5
HBA
0
HBD
36.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.58
IC50 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.58 | 6.54 | 263.0 | 3 |
| Collagenase 3 CHEMBL280 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | EC50 | 4.98 | 4.98 | 10471.0 | 1 |
| Oxytocin receptor CHEMBL2049 | EC50 | 4.78 | 4.78 | 16681.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 263.0 | nM | 6.58 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... | - |
| Unchecked | EC50 | = | 287.0 | nM | 6.54 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation to Identify Activato... | - |
| Unchecked | EC50 | = | 313.0 | nM | 6.5 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... | - |
| Collagenase 3 | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of human recombinant MMP13 expressed in Escherichia coli | 18358729 |
| Vasopressin V1a receptor | EC50 | = | 10471.0 | nM | 4.98 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response sc... | - |
| Oxytocin receptor | EC50 | = | 16681.0 | nM | 4.78 | PUBCHEM_BIOASSAY: Counterscreen for vasopressin 1 receptor (V1R) agonists: Fluor... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18358729 | 10.1016/j.bmc.2008.03.004 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine