Compound Detail

CHEMBL1406130

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O=c1c2cc(F)ccc2sn1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1406130
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTQXZKHEMCRFEP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

245.3

MW (Da)

3.19

ALogP

HBA

HBD

22.0

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphoethanolamine/phosphocholine phosphatase CHEMBL6113	IC50	6.1	6.1	792.0	1
Hexokinase CHEMBL1741201	IC50	5.99	5.99	1030.0	1
Mannose-6-phosphate isomerase CHEMBL2758	IC50	5.9	5.895	1250.0	2
CHO CHEMBL613853	IC50	5.24	5.24	5796.0	1
DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217	IC50	5.05	5.05	8820.0	1
Toll-like receptor 9 CHEMBL5804	IC50	4.92	4.92	12051.0	1
Beta Lactamase CHEMBL1293246	IC50	4.64	4.64	23047.0	1
Phosphomannomutase 2 CHEMBL1741162	IC50	4.05	4.05	88300.0	1

Parameter	Value	Units	Species
AUC	74.81	ng.hr.mL-1	Mus musculus
Cmax	162.0	nM	Mus musculus
F	35.0	%	Mus musculus
T1/2	1.3	hr	Mus musculus
Tmax	0.75	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphoethanolamine/phosphocholine phosphatase	IC50	=	792.0	nM	6.1	PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay...	-
Hexokinase	IC50	=	1030.0	nM	5.99	PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki...	-
Mannose-6-phosphate isomerase	IC50	=	1250.0	nM	5.9	PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ...	-
Mannose-6-phosphate isomerase	IC50	=	1300.0	nM	5.89	Inhibition of human purified phosphomannose isomerase	21539312
CHO	IC50	=	5796.0	nM	5.24	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
DNA dC->dU-editing enzyme APOBEC-3G	IC50	=	8820.0	nM	5.05	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam...	-
Toll-like receptor 9	IC50	=	12051.0	nM	4.92	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
Beta Lactamase	IC50	=	23047.0	nM	4.64	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen...	-
Phosphomannomutase 2	IC50	=	88300.0	nM	4.05	PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc...	-

PubMed	DOI	Target Context	# Activities
21539312	10.1021/jm101401a	Mus musculus	5
21539312	10.1021/jm101401a	Mannose-6-phosphate isomerase	2
21539312	10.1021/jm101401a	Liver	2
21539312	10.1021/jm101401a	Phosphomannomutase 2	1
21539312	10.1021/jm101401a	HeLa	1
21539312	10.1021/jm101401a	No relevant target	1
21539312	10.1021/jm101401a	ADMET	1
21539312	10.1021/jm101401a	Plasma	1

Data from ChEMBL 36 via Core Engine