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Compound Detail

CHEMBL4451641

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C=CCONC(=O)CN1C(=O)S/C(=C\CCCC)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4451641
Phase Preclinical
Structure Type MOL
InChI Key HHIPXQVRMYHXMM-YFHOEESVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
1.99
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18N2O4S
MW 298.36
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness -0.91

Activity Summary

IC50 2 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.75 4.75 18000.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.38 4.38 42200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 18000.0 nM 4.75 Inhibition of Mycobacterium tuberculosis Zinc metalloprotease-1 using angiotensi... 31703818
Mycobacterium tuberculosis IC50 = 42200.0 nM 4.38 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 3
31703818 10.1016/j.ejmech.2019.111812 RAW264.7 1

Data from ChEMBL 36 via Core Engine