Compound Detail
CHEMBL1515432
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O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL1515432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPDYZQONKYSPIH-FYYLOGMGSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
553.3
MW (Da)
4.85
ALogP
7
HBA
0
HBD
105.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.51 | 5.1275 | 3090.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3090.0 | nM | 5.51 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | IC50 | = | 6028.0 | nM | 5.22 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | IC50 | = | 8930.0 | nM | 5.05 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | IC50 | = | 18501.0 | nM | 4.73 | PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... | - |
Data from ChEMBL 36 via Core Engine