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Compound Detail

CHEMBL3948087

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CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCNCc3ccc(F)c(OC)c3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3948087
Phase Preclinical
Structure Type MOL
InChI Key TYIFHIPHFGFPNC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
5.88
ALogP
6
HBA
1
HBD
61.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33FN2O4
MW 504.60
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Quinolone resistance protein NorA
CHEMBL5114
 IC50 5.42 5.42 3830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Quinolone resistance protein NorA IC50 = 3830.0 nM 5.42 Inhibition of Staphylococcus aureus 1199B NorA assessed as inhibition of ethidiu... 27977195

Literature References

PubMed DOI Target Context # Activities
27977195 10.1021/acs.jmedchem.6b01281 Quinolone resistance protein NorA 2
27977195 10.1021/acs.jmedchem.6b01281 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine