Compound Detail

CHEMBL1566492

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O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1566492
Phase	Preclinical
Structure Type	MOL
InChI Key	ZGVIUMKHTXKKOX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.4

MW (Da)

2.13

ALogP

HBA

HBD

74.7

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldo-keto reductase family 1 member C3 CHEMBL4681	IC50	7.89	7.73	13.0	2
Aldo-keto reductase family 1 member C1 CHEMBL5905	IC50	4.69	4.69	20300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldo-keto reductase family 1 member C3	IC50	=	13.0	nM	7.89	Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Esche...	22877157
Aldo-keto reductase family 1 member C3	IC50	=	27.0	nM	7.57	Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition ...	22877157
Aldo-keto reductase family 1 member C1	IC50	=	20300.0	nM	4.69	Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Esche...	22877157

PubMed	DOI	Target Context	# Activities
22877157	10.1021/jm3007867	Aldo-keto reductase family 1 member C3	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
22877157	10.1021/jm3007867	Prostaglandin G/H synthase 2	1
22877157	10.1021/jm3007867	Prostaglandin G/H synthase 1	1
22877157	10.1021/jm3007867	Aldo-keto reductase family 1 member C1	1
22877157	10.1021/jm3007867	Aldo-keto reductase family 1 member C4	1
22877157	10.1021/jm3007867	Aldo-keto reductase family 1 member C2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
-	10.6019/EOS300033	SARS-CoV-2	1
-	10.6019/CHEMBL5305021	Aminopeptidase	1

Data from ChEMBL 36 via Core Engine