Compound Detail

CHEMBL5423436

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C#C[C@@]1(O)[C@@H](COC(Cc2ccc(N3CCCNC3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5423436
Phase	Preclinical
Structure Type	MOL
InChI Key	ROWSPNRRBJYDCU-IRJNKLFQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

616.0

MW (Da)

-0.23

ALogP

HBA

HBD

235.5

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 10 meas. best 10.0

Ki 2 meas. best 10.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5'-nucleotidase CHEMBL5957	Ki	10.42	10.19	0.0	2
5'-nucleotidase CHEMBL5957	IC50	10.0	9.735	0.1	8
5'-nucleotidase CHEMBL4680034	IC50	8.92	8.905	1.2	2

Parameter	Value	Units	Species
AUC	580.0	ng.hr.mL-1	Rattus norvegicus
AUC	6094.0	ng.hr.mL-1	Rattus norvegicus
AUC	18500.0	ng.hr.mL-1	Rattus norvegicus
CL	19.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	74.0	nM	Rattus norvegicus
Cmax	1800.0	nM	Rattus norvegicus
Cmax	11000.0	nM	Rattus norvegicus
F	2.8	%	Rattus norvegicus
Fu	0.42	-	Homo sapiens
Tmax	0.8	hr	Rattus norvegicus
Tmax	0.8	hr	Rattus norvegicus
Tmax	0.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5'-nucleotidase	Ki	=	0.038	nM	10.42	Competitive inhibition of soluble C-terminal 6His-tagged recombinant human CD73 ...	36529947
5'-nucleotidase	IC50	=	0.1	nM	10.0	Inhibition of CD73 in human plasma derived from esophageal cancer patient incuba...	36529947
5'-nucleotidase	Ki	=	0.11	nM	9.96	Competitive inhibition of cell surface anchored CD73 (unknown origin) expressed ...	36529947
5'-nucleotidase	IC50	=	0.15	nM	9.82	Inhibition of CD73 in human plasma derived from ovarian cancer patient incubated...	36529947
5'-nucleotidase	IC50	=	0.17	nM	9.77	Inhibition of soluble C-terminal 6His-tagged recombinant human CD73 (27 to 547 r...	36529947
5'-nucleotidase	IC50	=	0.17	nM	9.77	Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme ...	-
5'-nucleotidase	IC50	=	0.18	nM	9.74	Inhibition of CD73 in human plasma derived from TNBC cancer patient incubated fo...	36529947
5'-nucleotidase	IC50	=	0.21	nM	9.68	Inhibition of cell surface anchored CD73 (unknown origin) expressed in human SK-...	36529947
5'-nucleotidase	IC50	=	0.21	nM	9.68	Inhibition of CD73 in human plasma derived from HNSCC cancer patient incubated f...	36529947
5'-nucleotidase	IC50	=	0.38	nM	9.42	Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP...	36529947
5'-nucleotidase	IC50	=	1.2	nM	8.92	Inhibition of CD73 in mouse plasma incubated for 5 mins in presence of 15N5-AMP ...	36529947
5'-nucleotidase	IC50	=	1.3	nM	8.89	Inhibition of C-terminal 6His-tagged recombinant mouse CD73 (29 to 549 residues)...	36529947

PubMed	DOI	Target Context	# Activities
36529947	10.1021/acs.jmedchem.2c01287	ADMET	20
36529947	10.1021/acs.jmedchem.2c01287	Unchecked	13
36529947	10.1021/acs.jmedchem.2c01287	5'-nucleotidase	12
36529947	10.1021/acs.jmedchem.2c01287	A-375	1
36529947	10.1021/acs.jmedchem.2c01287	Ectonucleoside triphosphate diphosphohydrolase 1	1
36529947	10.1021/acs.jmedchem.2c01287	Ectonucleoside triphosphate diphosphohydrolase 2	1
36529947	10.1021/acs.jmedchem.2c01287	Ectonucleoside triphosphate diphosphohydrolase 3	1
36529947	10.1021/acs.jmedchem.2c01287	Cytochrome P450 1A2	1
36529947	10.1021/acs.jmedchem.2c01287	Cytochrome P450 2B6	1
36529947	10.1021/acs.jmedchem.2c01287	Cytochrome P450 2C8	1
36529947	10.1021/acs.jmedchem.2c01287	Cytochrome P450 2C9	1
36529947	10.1021/acs.jmedchem.2c01287	Cytochrome P450 2C19	1
36529947	10.1021/acs.jmedchem.2c01287	Cytochrome P450 2D6	1
36529947	10.1021/acs.jmedchem.2c01287	Cytochrome P450 3A4	1
36529947	10.1021/acs.jmedchem.2c01287	No relevant target	1

Data from ChEMBL 36 via Core Engine