Compound Detail

CHEMBL1390710

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COc1ccc(N2CSC3=C(C#N)C(c4cc(OC)c(OC)cc4OC)CC(=O)N3C2)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1390710
Phase	Preclinical
Structure Type	MOL
InChI Key	LNBOQIZILHCAIF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

497.6

MW (Da)

3.95

ALogP

HBA

HBD

93.5

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.5	5.5	3130.0	1
Mannose-6-phosphate isomerase CHEMBL2758	IC50	5.37	5.37	4299.9	1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	4.95	4.66	11300.0	2
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	4.37	4.37	42500.0	1
Unchecked CHEMBL612545	IC50	4.11	4.11	78380.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	3130.0	nM	5.5	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Mannose-6-phosphate isomerase	IC50	=	4299.9	nM	5.37	PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	11300.0	nM	4.95	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	42300.0	nM	4.37	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-
Glucose-6-phosphate 1-dehydrogenase	IC50	=	42500.0	nM	4.37	PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv...	-
Unchecked	IC50	=	78380.0	nM	4.11	PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified...	-

Data from ChEMBL 36 via Core Engine