Compound Detail

CHEMBL5218469

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O=C(O)CNC(=O)c1nc(Nc2ccc3ccccc3c2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5218469
Phase	Preclinical
Structure Type	MOL
InChI Key	OJQZLQYFPJDTIB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.3

MW (Da)

2.50

ALogP

HBA

HBD

111.5

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 5.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Egl nine homolog 1 CHEMBL5697	IC50	5.02	5.02	9500.0	1
Hypoxia-inducible factor 1-alpha inhibitor CHEMBL5909	IC50	4.74	4.74	18400.0	1
Alpha-ketoglutarate-dependent dioxygenase FTO CHEMBL2331065	IC50	4.58	4.58	26000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Egl nine homolog 1	IC50	=	9500.0	nM	5.02	Inhibition of recombinant N-terminal hexahistidine-tagged human PDH2 (181 to 426...	34762429
Hypoxia-inducible factor 1-alpha inhibitor	IC50	=	18400.0	nM	4.74	Inhibition of human FIH preincubated for 15 mins followed by substrate addition ...	34762429
Alpha-ketoglutarate-dependent dioxygenase FTO	IC50	=	26000.0	nM	4.58	Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO ...	34762429

PubMed	DOI	Target Context	# Activities
34762429	10.1021/acs.jmedchem.1c01204	Alpha-ketoglutarate-dependent dioxygenase FTO	1
34762429	10.1021/acs.jmedchem.1c01204	Egl nine homolog 1	1
34762429	10.1021/acs.jmedchem.1c01204	Hypoxia-inducible factor 1-alpha inhibitor	1

Data from ChEMBL 36 via Core Engine