Compound Detail

CHEMBL2017005

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NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2017005
Phase	Preclinical
Structure Type	MOL
InChI Key	PGAMXUGSHMQFKD-BPAMBQHCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.5

MW (Da)

-0.23

ALogP

HBA

HBD

174.7

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.85

EC50 1 meas. best 6.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.85	6.855	1.4	4
NEDD8-activating enzyme E1 regulatory subunit CHEMBL2016431	IC50	8.0	8.0	10.0	1
NEDD8 activating enzyme CHEMBL3831283	IC50	8.0	8.0	10.0	1
K562 CHEMBL385	EC50	6.9	6.9	125.0	1
Ubiquitin-like modifier-activating enzyme 6 CHEMBL2321622	IC50	6.04	6.04	920.0	1
Ubiquitin-like modifier-activating enzyme 7 CHEMBL2321623	IC50	5.4	5.4	4000.0	1
SUMO-activating enzyme subunit 1 CHEMBL1615388	IC50	5.19	5.19	6400.0	1
Ubiquitin-like modifier-activating enzyme ATG7 CHEMBL2321621	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1.4	nM	8.85	Inhibition of human UAE-catalyzed E1-E2 transthiolation reaction expressed in Sf...	23360215
NEDD8-activating enzyme E1 regulatory subunit	IC50	=	10.0	nM	8.0	Inhibition of NAE (unknown origin) in presence of ATP	23360215
NEDD8 activating enzyme	IC50	=	10.0	nM	8.0	Inhibition of NAE (unknown origin)	33857374
Unchecked	IC50	=	10.2	nM	7.99	Competitive inhibition of human UAE-catalyzed ATP-PPi exchange reaction expresse...	23360215
K562	EC50	=	125.0	nM	6.9	Antiproliferative activity against human K562 cells after 72 hrs by CellTiter-Gl...	24900352
Ubiquitin-like modifier-activating enzyme 6	IC50	=	920.0	nM	6.04	Inhibition of UBA6 (unknown origin) in presence of ATP	23360215
Ubiquitin-like modifier-activating enzyme 7	IC50	=	4000.0	nM	5.4	Inhibition of UBA7 (unknown origin) in presence of ATP	23360215
Unchecked	IC50	=	5000.0	nM	5.3	Competitive inhibition of human UAE-catalyzed ATP-PPi exchange reaction expresse...	23360215
Unchecked	IC50	=	5200.0	nM	5.28	Inhibition of UAE (unknown origin) in presence of ATP	23360215
SUMO-activating enzyme subunit 1	IC50	=	6400.0	nM	5.19	Inhibition of SAE (unknown origin) in presence of ATP	23360215
Ubiquitin-like modifier-activating enzyme ATG7	IC50	=	100000.0	nM	4.0	Inhibition of ATG7 (unknown origin) in presence of ATP	23360215

PubMed	DOI	Target Context	# Activities
23360215	10.1021/jm301420b	Unchecked	4
24900352	10.1021/ml2000615	Unchecked	2
24900352	10.1021/ml2000615	SUMO-activating enzyme	1
24900352	10.1021/ml2000615	Ubiquitin-like modifier-activating enzyme 5	1
24900352	10.1021/ml2000615	NEDD8-activating enzyme E1 regulatory subunit	1
24900352	10.1021/ml2000615	NEDD8-activating enzyme E1 catalytic subunit	1
24900352	10.1021/ml2000615	K562	1
23360215	10.1021/jm301420b	Ubiquitin-like modifier-activating enzyme ATG7	1
23360215	10.1021/jm301420b	Ubiquitin-like modifier-activating enzyme 7	1
23360215	10.1021/jm301420b	Ubiquitin-like modifier-activating enzyme 6	1
23360215	10.1021/jm301420b	NEDD8-activating enzyme E1 regulatory subunit	1
23360215	10.1021/jm301420b	SUMO-activating enzyme subunit 1	1
33857374	10.1021/acs.jmedchem.1c00242	NEDD8 activating enzyme	1

Data from ChEMBL 36 via Core Engine