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Compound Detail

CHEMBL4454187

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C=CCONC(=O)C(C)N1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454187
Phase Preclinical
Structure Type MOL
InChI Key PBYWTBXMWMKPOK-LCYFTJDESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
2.48
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15FN2O4S
MW 350.37
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.54

Activity Summary

IC50 2 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.7 4.7 20000.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 20000.0 nM 4.7 Inhibition of Mycobacterium tuberculosis Zinc metalloprotease-1 using angiotensi... 31703818
Mycobacterium tuberculosis IC50 = 60000.0 nM 4.22 Antimycobacterial activity activity against Mycobacterium tuberculosis H37Rv aft... 31703818

Literature References

PubMed DOI Target Context # Activities
31703818 10.1016/j.ejmech.2019.111812 Unchecked 3
31703818 10.1016/j.ejmech.2019.111812 Mycobacterium tuberculosis 2
31703818 10.1016/j.ejmech.2019.111812 RAW264.7 1

Data from ChEMBL 36 via Core Engine