Compound Detail

CHEMBL3216444

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cl.Cl.N=C(N)c1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3216444
Phase	Preclinical
Structure Type	MOL
InChI Key	AXPHELGHLVUYGT-UHFFFAOYSA-N
Parent Compound	CHEMBL289577
Active Moiety	CHEMBL289577

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.4

MW (Da)

4.20

ALogP

HBA

HBD

124.8

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Botulinum neurotoxin type A CHEMBL5192	IC50	5.58	5.1033	2620.0	3
Lethal factor CHEMBL4372	IC50	4.46	4.46	35000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Botulinum neurotoxin type A	IC50	=	2620.0	nM	5.58	Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi...	24742203
Botulinum neurotoxin type A	IC50	=	11000.0	nM	4.96	Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay	20155918
Botulinum neurotoxin type A	IC50	=	17000.0	nM	4.77	Inhibition of Clostridium botulinum toxin BoNT/A light chain by HPLC-based assay	20155918
Lethal factor	IC50	=	35000.0	nM	4.46	Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay	20155918

PubMed	DOI	Target Context	# Activities
20155918	10.1021/jm901852f	Botulinum neurotoxin type A	3
24742203	10.1021/jm500033r	Botulinum neurotoxin type A	2
20155918	10.1021/jm901852f	Lethal factor	1

Data from ChEMBL 36 via Core Engine