Compound Detail

CHEMBL3145246

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Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3145246
Phase	Preclinical
Structure Type	MOL
InChI Key	QJEBTCLOCMTSJU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.3

MW (Da)

2.12

ALogP

HBA

HBD

79.8

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Natural resistance-associated macrophage protein 2 CHEMBL1932895	IC50	6.19	6.19	640.0	1
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 CHEMBL3112376	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Natural resistance-associated macrophage protein 2	IC50	=	640.0	nM	6.19	Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous ...	22154351
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3	IC50	=	1700.0	nM	5.77	Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cyto...	24461353

PubMed	DOI	Target Context	# Activities
22154351	10.1016/j.bmcl.2011.11.069	Caco-2	2
22154351	10.1016/j.bmcl.2011.11.069	Natural resistance-associated macrophage protein 2	1
22154351	10.1016/j.bmcl.2011.11.069	No relevant target	1
22154351	10.1016/j.bmcl.2011.11.069	ADMET	1
22154351	10.1016/j.bmcl.2011.11.069	Cytochrome P450 3A4	1
22154351	10.1016/j.bmcl.2011.11.069	Rattus norvegicus	1
22154351	10.1016/j.bmcl.2011.11.069	HepG2	1
24461353	10.1016/j.bmcl.2014.01.008	DU-145	1
24461353	10.1016/j.bmcl.2014.01.008	Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3	1

Data from ChEMBL 36 via Core Engine