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Compound Detail

CHEMBL3120375

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COc1cc(Br)c(/C=C2\SC(=O)N(C(C(=O)C3CC3)c3ccccc3F)C2=O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3120375
Phase Preclinical
Structure Type MOL
InChI Key OIOPMQUIMSOHQZ-NVMNQCDNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

506.4
MW (Da)
5.06
ALogP
6
HBA
1
HBD
83.9
PSA (Ų)
0.55
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17BrFNO5S
MW 506.35
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.96

Activity Summary

EC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 EC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis EC50 = 15000.0 nM 4.82 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv assessed as ... 24472146

Literature References

PubMed DOI Target Context # Activities
24472146 10.1016/j.bmcl.2014.01.007 Mycobacterium tuberculosis 3
24472146 10.1016/j.bmcl.2014.01.007 Vero 1

Data from ChEMBL 36 via Core Engine