Compound Detail

CHEMBL3426039

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CO[C@H]1CC[C@H](Nc2cc(=O)n(C)c3c(C)cc(-c4cncs4)cc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3426039
Phase	Preclinical
Structure Type	MOL
InChI Key	HJBLPDHCMRUFHW-WKILWMFISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.5

MW (Da)

4.34

ALogP

HBA

HBD

56.1

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.85

Ki 1 meas. best 9.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 CHEMBL4660	Ki	9.35	9.35	0.5	1
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 CHEMBL3425388	IC50	8.85	8.85	1.4	1
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 CHEMBL4660	IC50	7.82	7.82	15.0	1

Parameter	Value	Units	Species
CL	33.4	mL.min-1.kg-1	Mus musculus
Cmax	16296.41	nM	Mus musculus
Cmax	3858.99	nM	Mus musculus
F	89.0	%	Mus musculus
T1/2	3.2	hr	Mus musculus
T1/2	1.2	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1	Ki	=	0.45	nM	9.35	Inhibition of wild type fully glycosylated human recombinant CD38-catalyzed NAD ...	25828863
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1	IC50	=	1.4	nM	8.85	Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE c...	25828863
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1	IC50	=	15.0	nM	7.82	Inhibition of human CD38 extracellular domain expressed in Pichia pastoris asses...	25828863

PubMed	DOI	Target Context	# Activities
25828863	10.1021/jm502009h	Mus musculus	9
25828863	10.1021/jm502009h	ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1	3
25828863	10.1021/jm502009h	No relevant target	2
25828863	10.1021/jm502009h	MDCK	1

Data from ChEMBL 36 via Core Engine