Compound Detail

CHEMBL3197242

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COc1cc(/N=c2\ssnc2Cl)cc(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3197242
Phase	Preclinical
Structure Type	MOL
InChI Key	YZALTYFOCATYBV-BENRWUELSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

288.8

MW (Da)

3.11

ALogP

HBA

HBD

43.7

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.13

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	6.13	5.66	738.0	2
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	4.88	4.51	13200.0	2
Mannose-6-phosphate isomerase CHEMBL2758	IC50	4.71	4.71	19574.0	1

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	=	738.0	nM	6.13	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	=	6420.0	nM	5.19	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	13200.0	nM	4.88	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Mannose-6-phosphate isomerase	IC50	=	19574.0	nM	4.71	PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	72600.0	nM	4.14	PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ...	-

Data from ChEMBL 36 via Core Engine