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Compound Detail

CHEMBL385400

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CSCCC(NC(=O)c1cc(-c2ccccc2)oc1C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385400
Phase Preclinical
Structure Type MOL
InChI Key IEJWBVLGUKNGAO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
3.19
ALogP
4
HBA
2
HBD
79.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H19NO4S
MW 333.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 4.8 4.8 15900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 15900.0 nM 4.8 Inhibition of Anthrax lethal factor activity by microplate assay 16913712

Literature References

PubMed DOI Target Context # Activities
16913712 10.1021/jm0605132 Lethal factor 1

Data from ChEMBL 36 via Core Engine