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Compound Detail

CHEMBL4447417

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C=CCONC(=O)C(C)N1C(=O)S/C(=C\c2ccccc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447417
Phase Preclinical
Structure Type MOL
InChI Key XBYMOQGEFSSJTI-RAXLEYEMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
2.35
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 C16H16N2O4S
MW 332.38
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.28

Activity Summary

IC50 1 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

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

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