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Compound Detail

CHEMBL48039

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CC(C)[C@H](C(=O)O)N(C)S(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48039
Phase Preclinical
Structure Type MOL
InChI Key GEHDRTPNVZSFGI-QGZVFWFLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
2.06
ALogP
7
HBA
1
HBD
118.3
PSA (Ų)
0.63
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 C19H21N5O4S
MW 415.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.06 6.06 870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 IC50 = 870.0 nM 6.06 Inhibitory activity against Matrix metalloprotease-9 (concentration required for... 10346925

Literature References

PubMed DOI Target Context # Activities
10346925 10.1021/jm980514x Matrix metalloproteinase-9 1

Data from ChEMBL 36 via Core Engine