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Compound Detail

CHEMBL348129

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O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL348129
Phase Preclinical
Structure Type MOL
InChI Key CFINSGSIDZSUDX-HXUWFJFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
2.91
ALogP
4
HBA
3
HBD
112.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O5S
MW 424.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.08 6.08 840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 IC50 = 840.0 nM 6.08 Inhibitory activity against human gelatinase B (Matrix metalloprotease-9) 9484512

Literature References

PubMed DOI Target Context # Activities
9484512 10.1021/jm9707582 Matrix metalloproteinase-9 1
9484512 10.1021/jm9707582 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine