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Compound Detail

CHEMBL1935281

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CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CCNCC3)cc12)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1935281
Phase Preclinical
Structure Type MOL
InChI Key ZLJMGGBUDDVMDJ-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
2.38
ALogP
6
HBA
3
HBD
111.9
PSA (Ų)
0.55
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 C21H25N3O5S
MW 431.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 IC50 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase IC50 = 23.0 nM 7.64 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