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Compound Detail

CHEMBL1935279

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CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-n3cccn3)cc12)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1935279
Phase Preclinical
Structure Type MOL
InChI Key VQQBCGJKDAMCHZ-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
3.16
ALogP
6
HBA
2
HBD
114.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O5S
MW 413.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 IC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase IC50 = 15.0 nM 7.82 Inhibition of human MMP-12 22153340

Literature References

PubMed DOI Target Context # Activities
22153340 10.1016/j.bmcl.2011.11.046 Unchecked 2
22153340 10.1016/j.bmcl.2011.11.046 Macrophage metalloelastase 1

Data from ChEMBL 36 via Core Engine