Compound Detail
CHEMBL3702540
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C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@H]5c5ncccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL3702540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNHIBFIYRMMRCU-KISLSHQNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
551.5
MW (Da)
1.35
ALogP
11
HBA
2
HBD
169.1
PSA (Ų)
0.44
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit A CHEMBL1858 | IC50 | 6.47 | 6.445 | 340.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit A | IC50 | = | 340.0 | nM | 6.47 | Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 3... | - |
| DNA gyrase subunit A | IC50 | = | 380.0 | nM | 6.42 | Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 3... | - |
Data from ChEMBL 36 via Core Engine