Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3667908

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCCCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3667908
Phase Preclinical
Structure Type MOL
InChI Key HTXAFJRASQGRGV-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
3.72
ALogP
6
HBA
4
HBD
142.6
PSA (Ų)
0.12
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28FN3O5S
MW 477.56
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.83

Activity Summary

Ki 4 meas. best 9.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enteropeptidase
CHEMBL1741195
 Ki 9.03 9.03 0.9 2
Serine protease 1
CHEMBL209
 Ki 8.56 8.56 2.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enteropeptidase Ki = 0.94 nM 9.03 Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL)... -
Enteropeptidase Ki = 0.94 nM 9.03 Enteropeptidase Inhibition Assay: Using a 96 well plate (#3915, Costar), a test ... -
Serine protease 1 Ki = 2.73 nM 8.56 Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL)... -
Serine protease 1 Ki = 2.73 nM 8.56 Trypsin Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound... -

Data from ChEMBL 36 via Core Engine