Compound Detail

CHEMBL1374242

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O=C(NCCCO)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1374242
Phase	Preclinical
Structure Type	MOL
InChI Key	GYDSTQXJLLEDBS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.4

MW (Da)

3.65

ALogP

HBA

HBD

113.4

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	6.29	5.495	507.0	2
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	6.27	6.175	537.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	507.0	nM	6.29	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	537.0	nM	6.27	PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	841.0	nM	6.08	PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	20000.0	nM	4.7	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-

Data from ChEMBL 36 via Core Engine