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Compound Detail

CHEMBL3342830

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CC(C)(C)c1ccc(CCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3342830
Phase Preclinical
Structure Type MOL
InChI Key XMJDYWKGTJZJPI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

455.7
MW (Da)
6.95
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H41NO
MW 455.69
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 4.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA gyrase
CHEMBL3038482
 IC50 4.03 4.03 93000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA gyrase IC50 = 93000.0 nM 4.03 Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-c... 25238555

Literature References

PubMed DOI Target Context # Activities
25238555 10.1021/jm5010682 Staphylococcus aureus 1
25238555 10.1021/jm5010682 DNA gyrase 1
25238555 10.1021/jm5010682 Unchecked 1

Data from ChEMBL 36 via Core Engine