Compound Detail

CHEMBL5415306

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COc1ccc(CNc2c(C(=O)O)ccnc2C(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5415306
Phase	Preclinical
Structure Type	MOL
InChI Key	SYTJPUSALDXSBZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.3

MW (Da)

2.10

ALogP

HBA

HBD

108.8

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aspartyl/asparaginyl beta-hydroxylase CHEMBL4680030	IC50	6.24	6.24	580.0	1
Lysine-specific demethylase 4E CHEMBL1293226	IC50	5.61	5.61	2450.0	1
Bifunctional peptidase and arginyl-hydroxylase JMJD5 CHEMBL4523396	IC50	5.24	5.24	5800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aspartyl/asparaginyl beta-hydroxylase	IC50	=	580.0	nM	6.24	Inhibition of N-terminal his6-tagged human recombinant AspH (315 to 758 residues...	37527664
Lysine-specific demethylase 4E	IC50	=	2450.0	nM	5.61	Inhibition of human recombinant KDM4E using biotinylated-H3K9me3 peptide as subs...	37527664
Bifunctional peptidase and arginyl-hydroxylase JMJD5	IC50	=	5800.0	nM	5.24	Inhibition of N-terminal his6-tagged human recombinant JMJD5 (183 to 416 residue...	37527664

PubMed	DOI	Target Context	# Activities
37527664	10.1021/acs.jmedchem.3c01114	Bifunctional peptidase and arginyl-hydroxylase JMJD5	1
37527664	10.1021/acs.jmedchem.3c01114	Lysine-specific demethylase 4E	1
37527664	10.1021/acs.jmedchem.3c01114	Aspartyl/asparaginyl beta-hydroxylase	1

Data from ChEMBL 36 via Core Engine