Compound Detail

CHEMBL4870385

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NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4870385
Phase	Preclinical
Structure Type	MOL
InChI Key	PZCKLTWSXFDLLP-OGWOLHLISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

551.4

MW (Da)

1.49

ALogP

HBA

HBD

162.3

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 9.4

EC50 2 meas. best 7.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SUMO-activating enzyme CHEMBL2095174	IC50	9.4	7.9025	0.4	4
Carbonic anhydrase 2 CHEMBL205	IC50	8.0	8.0	10.0	1
Carbonic anhydrase 1 CHEMBL261	IC50	7.3	7.3	50.0	1
OCI-Ly10 CHEMBL4483285	EC50	7.26	7.26	55.0	1
HCT-116 CHEMBL394	EC50	7.05	7.05	90.0	1
NEDD8 activating enzyme CHEMBL3831283	IC50	6.64	6.64	228.0	1

Parameter	Value	Units	Species
AUC	10532.12	ng.hr.mL-1	Rattus norvegicus
AUC	220.57	ng.hr.mL-1	Rattus norvegicus
AUC	5955.34	ng.hr.mL-1	Rattus norvegicus
AUC	55.14	ng.hr.mL-1	Rattus norvegicus
CL	1.667	mL.min-1.kg-1	Rattus norvegicus
CL	85.0	mL.min-1.kg-1	Rattus norvegicus
F	6.9	%	Rattus norvegicus
F	7.1	%	Rattus norvegicus
T1/2	1.2	hr	Rattus norvegicus
T1/2	0.9	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SUMO-activating enzyme	IC50	=	0.4	nM	9.4	Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer...	33631934
SUMO-activating enzyme	IC50	=	10.0	nM	8.0	Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution ...	33631934
Carbonic anhydrase 2	IC50	=	10.0	nM	8.0	Inhibition of recombinant human CA2 expressed in Escherichia coli using fluoresc...	33631934
SUMO-activating enzyme	IC50	=	25.0	nM	7.6	Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 pr...	33631934
Carbonic anhydrase 1	IC50	=	50.0	nM	7.3	Inhibition of human erythrocyte CA1 using fluorescein diacetate as substrate at ...	33631934
OCI-Ly10	EC50	=	55.0	nM	7.26	Cytotoxicity against human OCI-LY10 cells assessed as reduction in cell viabilit...	33631934
HCT-116	EC50	=	90.0	nM	7.05	Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ...	33631934
NEDD8 activating enzyme	IC50	=	228.0	nM	6.64	Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentr...	33631934
SUMO-activating enzyme	IC50	=	246.0	nM	6.61	Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 pr...	33631934

PubMed	DOI	Target Context	# Activities
33631934	10.1021/acs.jmedchem.0c01491	ADMET	15
33631934	10.1021/acs.jmedchem.0c01491	SUMO-activating enzyme	5
33631934	10.1021/acs.jmedchem.0c01491	HCT-116	4
33631934	10.1021/acs.jmedchem.0c01491	No relevant target	2
-	10.6019/CHEMBL5724796	Casein kinase I isoform delta	1
-	10.6019/CHEMBL5724796	Bromodomain-containing protein 4	1
-	10.6019/CHEMBL5724796	Transcription intermediary factor 1-alpha	1
-	10.6019/CHEMBL5724796	Peregrin	1
-	10.6019/CHEMBL5724796	Fibroblast growth factor receptor 2	1
-	10.6019/CHEMBL5724796	Tyrosine-protein kinase ABL1	1
-	10.6019/CHEMBL5724796	Aurora kinase A	1
-	10.6019/CHEMBL5724796	Mitogen-activated protein kinase 1	1
-	10.6019/CHEMBL5724796	Glycogen synthase kinase-3 beta	1
-	10.6019/CHEMBL5724796	Cyclin-dependent kinase 2	1
33631934	10.1021/acs.jmedchem.0c01491	Carbonic anhydrase 2	1
33631934	10.1021/acs.jmedchem.0c01491	Carbonic anhydrase 1	1
33631934	10.1021/acs.jmedchem.0c01491	OCI-Ly10	1
33631934	10.1021/acs.jmedchem.0c01491	NEDD8 activating enzyme	1
33631934	10.1021/acs.jmedchem.0c01491	Unchecked	1

Data from ChEMBL 36 via Core Engine