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Compound Detail

CHEMBL353889

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CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL353889
Phase Preclinical
Structure Type MOL
InChI Key BZBFPIVJFSFMTP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
3.31
ALogP
5
HBA
0
HBD
80.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O4S
MW 372.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine protease 1
CHEMBL209
 IC50 5.23 5.23 5830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine protease 1 IC50 = 5830.0 nM 5.23 In vitro for inhibition of purified bovine trypsin. 10206542

Literature References

PubMed DOI Target Context # Activities
10206542 10.1016/s0960-894x(99)00095-5 Complement C1r subcomponent 2
10206542 10.1016/s0960-894x(99)00095-5 Serine protease 1 1

Data from ChEMBL 36 via Core Engine