Compound Detail

CHEMBL4850183

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CC(O)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4850183
Phase	Preclinical
Structure Type	MOL
InChI Key	MCVBNJJPKVQNHA-OZIPQWNZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

553.1

MW (Da)

2.45

ALogP

HBA

HBD

164.7

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SUMO-activating enzyme CHEMBL2095174	IC50	9.7	7.9925	0.2	4
NEDD8 activating enzyme CHEMBL3831283	IC50	6.46	6.46	343.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SUMO-activating enzyme	IC50	=	0.2	nM	9.7	Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer...	33631934
SUMO-activating enzyme	IC50	=	12.0	nM	7.92	Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution ...	33631934
SUMO-activating enzyme	IC50	=	19.0	nM	7.72	Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 pr...	33631934
SUMO-activating enzyme	IC50	=	233.0	nM	6.63	Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 pr...	33631934
NEDD8 activating enzyme	IC50	=	343.0	nM	6.46	Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentr...	33631934

PubMed	DOI	Target Context	# Activities
33631934	10.1021/acs.jmedchem.0c01491	SUMO-activating enzyme	4
33631934	10.1021/acs.jmedchem.0c01491	Unchecked	1
33631934	10.1021/acs.jmedchem.0c01491	NEDD8 activating enzyme	1

Data from ChEMBL 36 via Core Engine