Compound Detail
CHEMBL1340521
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O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F
Basic Information
| ChEMBL ID | CHEMBL1340521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHZGTKAFPZSVRY-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
3.14
ALogP
7
HBA
2
HBD
120.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.15 | 4.935 | 7080.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7080.0 | nM | 5.15 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | IC50 | = | 11260.0 | nM | 4.95 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | IC50 | = | 12800.0 | nM | 4.89 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | IC50 | = | 17900.0 | nM | 4.75 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
Data from ChEMBL 36 via Core Engine