Compound Detail

CHEMBL4476094

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Nc1ncnc2c1c(SCc1ccccc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4476094
Phase	Preclinical
Structure Type	MOL
InChI Key	OJELGLQJHTUEFC-CNEMSGBDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.5

MW (Da)

-0.46

ALogP

HBA

HBD

188.7

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ubiquitin-like modifier-activating enzyme ATG7 CHEMBL2321621	IC50	7.7	7.102	20.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ubiquitin-like modifier-activating enzyme ATG7	IC50	=	20.0	nM	7.7	Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presen...	-
Ubiquitin-like modifier-activating enzyme ATG7	IC50	=	23.0	nM	7.64	Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presen...	32912429
Ubiquitin-like modifier-activating enzyme ATG7	IC50	=	35.0	nM	7.46	Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains...	-
Ubiquitin-like modifier-activating enzyme ATG7	IC50	=	322.0	nM	6.49	Inhibition of ATG7 in human 293HEK cells assessed as inhibition of ATG7:ATG8 thi...	32912429
Ubiquitin-like modifier-activating enzyme ATG7	IC50	=	604.0	nM	6.22	Inhibition of ATG7 in human 293HEK cells assessed as inhibition of ATG7:ATG8 thi...	32912429

PubMed	DOI	Target Context	# Activities
32912429	10.1016/j.bmc.2020.115681	Ubiquitin-like modifier-activating enzyme ATG7	3
32912429	10.1016/j.bmc.2020.115681	NCI-H1650	1
32912429	10.1016/j.bmc.2020.115681	Unchecked	1

Data from ChEMBL 36 via Core Engine