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Compound Detail

CHEMBL3642887

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CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)S(=O)(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3642887
Phase Preclinical
Structure Type MOL
InChI Key ITZRBSPXELDJCI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
1.60
ALogP
6
HBA
3
HBD
143.7
PSA (Ų)
0.24
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 C15H16N2O6S
MW 352.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.31

Activity Summary

Ki 2 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enteropeptidase
CHEMBL1741195
 Ki 9.24 9.24 0.6 1
Serine protease 1
CHEMBL209
 Ki 8.88 8.88 1.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enteropeptidase Ki = 0.58 nM 9.24 Inhibition Assay: Inhibition assay using human enteropeptidase. -
Serine protease 1 Ki = 1.33 nM 8.88 Inhibition Assay: Inhibition assay using human trysin. -

Data from ChEMBL 36 via Core Engine