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Compound Detail

CHEMBL3642889

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N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3642889
Phase Preclinical
Structure Type MOL
InChI Key OJLOAPPEYJCQFX-ZDUSSCGKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
0.76
ALogP
7
HBA
5
HBD
193.0
PSA (Ų)
0.16
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O8
MW 417.37
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.30

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 9.07 9.07 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enteropeptidase Ki = 0.57 nM 9.24 Inhibition Assay: Inhibition assay using human enteropeptidase. -
Serine protease 1 Ki = 0.86 nM 9.07 Inhibition Assay: Inhibition assay using human trysin. -

Data from ChEMBL 36 via Core Engine