Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3263616

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCNC(=O)Nc1nc2cc(-c3cc(C)n(C)c(=O)c3)c(OCC3CCOC3)nc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3263616
Phase Preclinical
Structure Type MOL
InChI Key PIISHUMRZZYUSO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
2.92
ALogP
8
HBA
2
HBD
107.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O4S
MW 443.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA gyrase subunit B
CHEMBL3085613
 IC50 8.34 8.34 4.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA gyrase subunit B IC50 = 4.6 nM 8.34 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