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Assay Detail

CHEMBL4001885

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Binding
Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
ChEMBL ↗
46
Total Activities
46
Compounds Tested
1
Activity Types
0
Assay Parameters

Assay Information

Assay Type Binding
Organism Clostridium botulinum A str. Hall
Confidence 8 — Homologous single protein target
Curated By Autocuration

Target

Botulinum neurotoxin type A (CHEMBL5192) ↗
Type SINGLE PROTEIN
Organism Clostridium botulinum

Publication

A matrix-focused structure-activity and binding site flexibility study of quinolinol inhibitors of botulinum neurotoxin serotype A.
Harrell WA, Vieira RC, Ensel SM, Montgomery V, Guernieri R, Eccard VS, Campbell Y, Roxas-Duncan V, Cardellina JH, Webb RP, Smith LA.
Bioorg Med Chem Lett (2017) 27 : 675 -678
PubMed 28043798 · DOI

Activity Statistics

Type Count Avg pChEMBL Best pChEMBL
IC50 46 5.62 6.22

Compounds Tested

Compound Name Phase Activities Best pChEMBL
CHEMBL4091467 — — 1 6.22
CHEMBL4060854 — — 1 6.22
CHEMBL4071334 — — 1 6.16
CHEMBL1488172 — — 1 6.16
CHEMBL4089872 — — 1 6.16
CHEMBL4100165 — — 1 6.16
CHEMBL4084638 — — 1 6.16
CHEMBL4068440 — — 1 6.10
CHEMBL1326401 — — 1 5.92
CHEMBL4099530 — — 1 5.85
CHEMBL4098372 — — 1 5.85
CHEMBL2442244 — — 1 5.85
CHEMBL1688558 — — 1 5.82
CHEMBL1945166 — — 1 5.82
CHEMBL3112900 — — 1 5.80
CHEMBL4085460 — — 1 5.77
CHEMBL21619 2-AMINOPYRIDINE — 1 5.75
CHEMBL4070394 — — 1 5.72
CHEMBL225164 CLOXYQUIN 2.0 1 5.72
CHEMBL4085501 — — 1 5.66
CHEMBL3183207 — — 1 5.64
CHEMBL4061926 — — 1 5.64
CHEMBL1688560 — — 1 5.62
CHEMBL4059783 — — 1 5.57
CHEMBL4081983 — — 1 5.57
CHEMBL4084647 — — 1 5.55
CHEMBL15972 BENZALDEHYDE -1.0 1 5.54
CHEMBL25541 — — 1 5.48
CHEMBL4079277 — — 1 5.46
CHEMBL4072352 — — 1 5.44

Activity Data

Compound Name Type Rel. Value Units pChEMBL
CHEMBL4091467 — IC50 = 600.0 nM 6.22
CHEMBL4060854 — IC50 = 600.0 nM 6.22
CHEMBL1488172 — IC50 = 700.0 nM 6.16
CHEMBL4089872 — IC50 = 700.0 nM 6.16
CHEMBL4100165 — IC50 = 700.0 nM 6.16
CHEMBL4084638 — IC50 = 700.0 nM 6.16
CHEMBL4071334 — IC50 = 700.0 nM 6.16
CHEMBL4068440 — IC50 = 800.0 nM 6.10
CHEMBL1326401 — IC50 = 1200.0 nM 5.92
CHEMBL4099530 — IC50 = 1400.0 nM 5.85
CHEMBL4098372 — IC50 = 1400.0 nM 5.85
CHEMBL2442244 — IC50 = 1400.0 nM 5.85
CHEMBL1945166 — IC50 = 1500.0 nM 5.82
CHEMBL1688558 — IC50 = 1500.0 nM 5.82
CHEMBL3112900 — IC50 = 1600.0 nM 5.80
CHEMBL4085460 — IC50 = 1700.0 nM 5.77
CHEMBL21619 2-AMINOPYRIDINE IC50 = 1800.0 nM 5.75
CHEMBL4070394 — IC50 = 1900.0 nM 5.72
CHEMBL225164 CLOXYQUIN IC50 = 1900.0 nM 5.72
CHEMBL4085501 — IC50 = 2200.0 nM 5.66
CHEMBL3183207 — IC50 = 2300.0 nM 5.64
CHEMBL4061926 — IC50 = 2300.0 nM 5.64
CHEMBL1688560 — IC50 = 2400.0 nM 5.62
CHEMBL4059783 — IC50 = 2700.0 nM 5.57
CHEMBL4081983 — IC50 = 2700.0 nM 5.57
CHEMBL4084647 — IC50 = 2800.0 nM 5.55
CHEMBL15972 BENZALDEHYDE IC50 = 2900.0 nM 5.54
CHEMBL25541 — IC50 = 3300.0 nM 5.48
CHEMBL4079277 — IC50 = 3500.0 nM 5.46
CHEMBL4072352 — IC50 = 3600.0 nM 5.44
CHEMBL316892 8-HYDROXY QUINALDINE IC50 = 3900.0 nM 5.41
CHEMBL310555 OXYQUINOLINE IC50 = 3900.0 nM 5.41
CHEMBL4076803 — IC50 = 4000.0 nM 5.40
CHEMBL3112899 — IC50 = 4100.0 nM 5.39
CHEMBL4095785 — IC50 = 4200.0 nM 5.38
CHEMBL4087160 — IC50 = 4300.0 nM 5.37
CHEMBL4093118 — IC50 = 4400.0 nM 5.36
CHEMBL4090577 — IC50 = 4500.0 nM 5.35
CHEMBL4103385 — IC50 = 4600.0 nM 5.34
CHEMBL88580 — IC50 = 4600.0 nM 5.34
CHEMBL4062693 — IC50 = 4600.0 nM 5.34
CHEMBL4092237 — IC50 = 4900.0 nM 5.31
CHEMBL4099990 — IC50 = 6200.0 nM 5.21
CHEMBL4059959 — IC50 = 12000.0 nM 4.92
CHEMBL4088059 — IC50 = 12300.0 nM 4.91
CHEMBL4095202 — IC50 = 12700.0 nM 4.90