Compound Detail

CHEMBL1253491

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COc1ccccc1C(=O)n1nnc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1253491
Phase	Preclinical
Structure Type	MOL
InChI Key	NZWRTQOXOOHDTB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

253.3

MW (Da)

2.13

ALogP

HBA

HBD

57.0

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha glucosidase CHEMBL3833502	IC50	5.32	5.32	4790.0	1
Alpha amylase CHEMBL6066863	IC50	5.32	5.32	4770.0	1
Macrophage migration inhibitory factor CHEMBL2085	IC50	5.16	5.035	6900.0	2
Coagulation factor XII CHEMBL2821	IC50	5.14	5.14	7210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha amylase	IC50	=	4770.0	nM	5.32	Inhibition of alpha-amylase (unknown origin) using starch as substrate preincuba...	31514061
Alpha glucosidase	IC50	=	4790.0	nM	5.32	Inhibition of alpha-glucosidase (unknown origin)	31514061
Macrophage migration inhibitory factor	IC50	=	6900.0	nM	5.16	Inhibition of human MIF tautomerase activity	20639113
Coagulation factor XII	IC50	=	7210.0	nM	5.14	Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for...	28918098
Macrophage migration inhibitory factor	IC50	=	12200.0	nM	4.91	Inhibition of human MIF tautomerase activity in presence of Triton X-100 as dete...	20639113

PubMed	DOI	Target Context	# Activities
20639113	10.1016/j.bmc.2010.05.010	Macrophage migration inhibitory factor	2
28918098	10.1016/j.ejmech.2017.08.056	Coagulation factor XII	1
31514061	10.1016/j.ejmech.2019.111677	Alpha amylase	1
31514061	10.1016/j.ejmech.2019.111677	Alpha glucosidase	1

Data from ChEMBL 36 via Core Engine