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Compound Detail

CHEMBL4647484

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C=CCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4647484
Phase Preclinical
Structure Type MOL
InChI Key DIRNXDUZTVKWEI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
4.41
ALogP
6
HBA
2
HBD
84.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14ClN3O3S
MW 411.87
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.85

Activity Summary

IC50 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptococcus pneumoniae
CHEMBL347
 IC50 5.51 5.51 3100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptococcus pneumoniae IC50 = 3100.0 nM 5.51 Antibacterial activity against Streptococcus pneumoniae ATCC BAA1663 32146051
Streptococcus pneumoniae IC50 = 3100.0 nM 5.51 Antibacterial activity against Streptococcus pneumoniae ATCC 700904 32146051

Literature References

PubMed DOI Target Context # Activities
32146051 10.1016/j.bmcl.2020.127071 Streptococcus pneumoniae 3

Data from ChEMBL 36 via Core Engine