Compound Detail
CHEMBL1726305
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COc1ccc(CCn2c(=O)c3cccnc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1OC
Basic Information
| ChEMBL ID | CHEMBL1726305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTCSTFICXKMKPR-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
2.77
ALogP
9
HBA
0
HBD
118.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.91 | 5.25 | 1220.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1220.0 | nM | 5.91 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | IC50 | = | 10099.0 | nM | 5.0 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | IC50 | = | 14500.0 | nM | 4.84 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
Data from ChEMBL 36 via Core Engine