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Compound Detail

CHEMBL3263613

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CCNC(=O)Nc1nc2cc(-c3cncc(OCCN4CCOCC4)c3)c(OCC3CCOC3)nc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3263613
Phase Preclinical
Structure Type MOL
InChI Key AZVOQBVEWXMNPO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
3.02
ALogP
10
HBA
2
HBD
120.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N6O5S
MW 528.64
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA gyrase subunit B
CHEMBL3085613
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA gyrase subunit B IC50 = 4.0 nM 8.4 Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as i... 24088190

Literature References

PubMed DOI Target Context # Activities
24088190 10.1021/jm401268f DNA gyrase subunit B 1
24088190 10.1021/jm401268f Mycobacterium tuberculosis 1
24088190 10.1021/jm401268f No relevant target 1
24088190 10.1021/jm401268f Plasma 1

Data from ChEMBL 36 via Core Engine