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Compound Detail

CHEMBL5927122

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CCn1/c(=N/CC(C)(C)C(=O)O)sc2cc(C(=O)Oc3ccc(C(=N)N)cc3F)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5927122
Phase Preclinical
Structure Type MOL
InChI Key SGPPNKFJQBPHBP-QLYXXIJNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
3.38
ALogP
7
HBA
3
HBD
130.8
PSA (Ų)
0.22
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23FN4O4S
MW 458.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.16

Activity Summary

Ki 1 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enteropeptidase
CHEMBL1741195
 Ki 9.8 9.8 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enteropeptidase Ki = 0.16 nM 9.8 Enteropeptidase Inhibition Assay: The inhibitory activity of the enteropeptidase... -

Data from ChEMBL 36 via Core Engine