Compound Detail

CHEMBL1713097

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CN(C)c1ccc2nc3ccc(=O)cc-3sc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1713097
Phase	Preclinical
Structure Type	MOL
InChI Key	ALJHHTHBYJROOG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

256.3

MW (Da)

2.83

ALogP

HBA

HBD

33.2

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.54

EC50 2 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lymphocyte CHEMBL5314318	EC50	7.58	7.58	26.0	1
Unchecked CHEMBL612545	EC50	7.57	7.57	27.0	1
Unchecked CHEMBL612545	IC50	5.54	4.98	2858.0	2
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	4.88	4.88	13200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lymphocyte	EC50	=	26.0	nM	7.58	Anti-ferroptotic activity in FRDA patient-derived Lymphocyte assessed as reducti...	33214825
Unchecked	EC50	=	27.0	nM	7.57	Inhibition of erastin-induced cell death in FRDA patient-derived fibroblast asse...	33214825
Unchecked	IC50	=	2858.0	nM	5.54	PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	13200.0	nM	4.88	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	IC50	=	37715.0	nM	4.42	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-

PubMed	DOI	Target Context	# Activities
30288223	10.1039/C8MD00274F	GM15850	15
30288223	10.1039/C8MD00274F	GM16216	15
33214825	10.1021/acsmedchemlett.0c00293	Unchecked	3
33214825	10.1021/acsmedchemlett.0c00293	Lymphocyte	1

Data from ChEMBL 36 via Core Engine