Compound Detail

CHEMBL5429166

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CCC(Nc1c(C(=O)O)ccnc1C(=O)O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5429166
Phase	Preclinical
Structure Type	MOL
InChI Key	BNDNNMYOLPOMRB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.3

MW (Da)

3.04

ALogP

HBA

HBD

99.5

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 5.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aspartyl/asparaginyl beta-hydroxylase CHEMBL4680030	IC50	5.91	5.91	1220.0	1
Lysine-specific demethylase 4E CHEMBL1293226	IC50	5.43	5.43	3690.0	1
Bifunctional peptidase and arginyl-hydroxylase JMJD5 CHEMBL4523396	IC50	5.12	5.12	7500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aspartyl/asparaginyl beta-hydroxylase	IC50	=	1220.0	nM	5.91	Inhibition of N-terminal his6-tagged human recombinant AspH (315 to 758 residues...	37527664
Lysine-specific demethylase 4E	IC50	=	3690.0	nM	5.43	Inhibition of human recombinant KDM4E using biotinylated-H3K9me3 peptide as subs...	37527664
Bifunctional peptidase and arginyl-hydroxylase JMJD5	IC50	=	7500.0	nM	5.12	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