Compound Detail

CHEMBL1612112

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C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1612112
Phase	Preclinical
Structure Type	MOL
InChI Key	DCIBEKBKAOZGMO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

518.6

MW (Da)

4.71

ALogP

HBA

HBD

111.0

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.3

EC50 1 meas. best 4.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SUMO-activating enzyme CHEMBL2095174	IC50	6.3	6.06	500.0	3
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	5.79	5.79	1606.0	1
SUMO E1/E2 CHEMBL3137290	IC50	5.37	5.37	4290.0	1
Aminopeptidase N CHEMBL4117	IC50	4.44	4.44	36210.0	1
Unchecked CHEMBL612545	EC50	4.39	4.39	40880.0	1
Unchecked CHEMBL612545	IC50	4.3	4.3	50400.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	4.17	4.17	68135.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SUMO-activating enzyme	IC50	=	500.0	nM	6.3	Biochemical Assay: Through the Molecular Library Probe Production Center Network...	-
SUMO-activating enzyme	IC50	=	880.0	nM	6.06	PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of...	-
SUMO-activating enzyme	IC50	=	1500.0	nM	5.82	PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio...	-
Heat shock protein HSP 90-alpha	IC50	=	1606.0	nM	5.79	PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput s...	-
SUMO E1/E2	IC50	=	4290.0	nM	5.37	PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res...	-
Aminopeptidase N	IC50	=	36210.0	nM	4.44	PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep...	-
Unchecked	EC50	=	40880.0	nM	4.39	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	IC50	=	50400.0	nM	4.3	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	68135.0	nM	4.17	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine