Compound Detail

CHEMBL1405717

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N#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/S)Nc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1405717
Phase	Preclinical
Structure Type	MOL
InChI Key	JPUUTYUDSJWQEF-PEZBUJJGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.8

MW (Da)

4.06

ALogP

HBA

HBD

64.9

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.72	5.05	1890.0	2
Unchecked CHEMBL612545	IC50	5.21	4.935	6142.0	2
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	4.86	4.725	13900.0	2
No relevant target CHEMBL2362975	IC50	4.54	4.54	29053.0	1
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	4.28	4.28	52000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	1890.0	nM	5.72	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	IC50	=	6142.0	nM	5.21	PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	13900.0	nM	4.86	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-
Unchecked	IC50	=	21850.0	nM	4.66	PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	25500.0	nM	4.59	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
No relevant target	IC50	=	29053.0	nM	4.54	PubChem BioAssay. Counterscreen for molecules that bind rCAG RNA repeats: fluore...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	41500.0	nM	4.38	PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de...	-
Glucose-6-phosphate 1-dehydrogenase	IC50	=	52000.0	nM	4.28	PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv...	-

Data from ChEMBL 36 via Core Engine