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Compound Detail

CHEMBL3639717

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

Basic Information

ChEMBL ID CHEMBL3639717
Phase Preclinical
Structure Type MOL
InChI Key JBHHRVQRHSBNTN-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
4.11
ALogP
6
HBA
4
HBD
142.6
PSA (Ų)
0.11
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30FN3O5S
MW 491.59
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.76

Activity Summary

Ki 4 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enteropeptidase
CHEMBL1741195
 Ki 9.01 9.01 1.0 2
Serine protease 1
CHEMBL209
 Ki 8.29 8.29 5.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enteropeptidase Ki = 0.98 nM 9.01 Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL)... -
Enteropeptidase Ki = 0.98 nM 9.01 Enteropeptidase Inhibition Assay: Using a 96 well plate (#3915, Costar), a test ... -
Serine protease 1 Ki = 5.17 nM 8.29 Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL)... -
Serine protease 1 Ki = 5.17 nM 8.29 Trypsin Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound... -

Data from ChEMBL 36 via Core Engine