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Compound Detail

CHEMBL3672870

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CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NC1(C(=O)O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3672870
Phase Preclinical
Structure Type MOL
InChI Key NQWKELPUBUTTAS-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
2.69
ALogP
6
HBA
4
HBD
142.6
PSA (Ų)
0.21
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 C21H22FN3O5S
MW 447.49
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.83

Activity Summary

Ki 4 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enteropeptidase
CHEMBL1741195
 Ki 9.17 9.17 0.7 2
Serine protease 1
CHEMBL209
 Ki 9.0 9.0 1.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enteropeptidase Ki = 0.67 nM 9.17 Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL)... -
Enteropeptidase Ki = 0.67 nM 9.17 Enteropeptidase Inhibition Assay: Using a 96 well plate (#3915, Costar), a test ... -
Serine protease 1 Ki = 1.01 nM 9.0 Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL)... -
Serine protease 1 Ki = 1.01 nM 9.0 Trypsin Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound... -

Data from ChEMBL 36 via Core Engine