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Compound Detail

CHEMBL4752651

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Nc1nccc(-c2cn(Cc3ccccc3)c3cc(Br)ccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4752651
Phase Preclinical
Structure Type MOL
InChI Key KOBVNMBVWMTNLM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

379.3
MW (Da)
4.49
ALogP
4
HBA
1
HBD
56.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15BrN4
MW 379.26
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.00

Activity Summary

IC50 1 meas. best 4.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 4.56 4.56 27300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycolicibacterium smegmatis IC50 = 27300.0 nM 4.56 Antibiofilm activity against Mycobacterium smegmatis mc2 155 ATCC 700084 assesse... 33479607

Literature References

PubMed DOI Target Context # Activities
33479607 10.1039/c9md00466a Mycolicibacterium smegmatis 2

Data from ChEMBL 36 via Core Engine