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Compound Detail

CHEMBL3667881

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CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3667881
Phase Preclinical
Structure Type MOL
InChI Key FBFZNZYSXBOYCU-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
2.16
ALogP
6
HBA
4
HBD
142.6
PSA (Ų)
0.22
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 C19H20FN3O5S
MW 421.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.90

Activity Summary

Ki 4 meas. best 9.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enteropeptidase
CHEMBL1741195
 Ki 9.54 9.54 0.3 2
Serine protease 1
CHEMBL209
 Ki 9.38 9.38 0.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enteropeptidase Ki = 0.29 nM 9.54 Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL)... -
Enteropeptidase Ki = 0.29 nM 9.54 Enteropeptidase Inhibition Assay: Using a 96 well plate (#3915, Costar), a test ... -
Serine protease 1 Ki = 0.42 nM 9.38 Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL)... -
Serine protease 1 Ki = 0.42 nM 9.38 Trypsin Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound... -

Data from ChEMBL 36 via Core Engine