Compound Detail

CHEMBL1169657

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O=S(=O)(Oc1cccc2cccnc12)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1169657
Phase	Preclinical
Structure Type	MOL
InChI Key	AHNVDMNIJVXKML-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.3

MW (Da)

3.00

ALogP

HBA

HBD

56.3

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	4.8	4.8	16000.0	1
Methionine aminopeptidase 1 CHEMBL2474	IC50	4.38	4.38	41200.0	1
Methionine aminopeptidase 2 CHEMBL3922	IC50	4.38	4.38	41700.0	1
Beta-glucuronidase CHEMBL4082	IC50	4.3	4.3	49500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	16000.0	nM	4.8	Inhibition of Staphylococcus aureus MetAP	20621724
Methionine aminopeptidase 1	IC50	=	41200.0	nM	4.38	Inhibition of human MetAP1	20621724
Methionine aminopeptidase 2	IC50	=	41700.0	nM	4.38	Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells	20621724
Beta-glucuronidase	IC50	=	49500.0	nM	4.3	Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuro...	28865280

PubMed	DOI	Target Context	# Activities
20621724	10.1016/j.bmcl.2010.05.093	Unchecked	3
20621724	10.1016/j.bmcl.2010.05.093	Methionine aminopeptidase 1	2
20621724	10.1016/j.bmcl.2010.05.093	Methionine aminopeptidase 2	2
28865280	10.1016/j.ejmech.2017.08.052	Beta-glucuronidase	1

Data from ChEMBL 36 via Core Engine