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Compound Detail

CHEMBL4202548

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COc1ccc(-c2ccc(Sc3ccccc3C(=O)CS(C)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4202548
Phase Preclinical
Structure Type MOL
InChI Key DARPYBNZVUPQIL-UHFFFAOYSA-N
0
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
4.74
ALogP
5
HBA
0
HBD
60.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20O4S2
MW 412.53
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.92

Activity Summary

IC50 3 meas.

Literature References

PubMed DOI Target Context # Activities
29727184 10.1021/acs.jmedchem.8b00096 Matrix metalloproteinase-9 1
29727184 10.1021/acs.jmedchem.8b00096 72 kDa type IV collagenase 1
29727184 10.1021/acs.jmedchem.8b00096 Macrophage metalloelastase 1

Data from ChEMBL 36 via Core Engine