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Compound Detail

CHEMBL5896728

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O=C(c1ccoc1)n1nc(-c2cccnn2)cc1NCc1ccc(Cl)s1

Basic Information

ChEMBL ID CHEMBL5896728
Phase Preclinical
Structure Type MOL
InChI Key HSLGZJLKYMWBCL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

385.8
MW (Da)
3.95
ALogP
8
HBA
1
HBD
85.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12ClN5O2S
MW 385.84
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.83

Activity Summary

IC50 1 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasma kallikrein
CHEMBL2000
IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasma kallikrein IC50 = 550.0 nM 6.26 KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs... -

Data from ChEMBL 36 via Core Engine