Compound Detail

CHEMBL1088572

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O=P([O-])(O)OC1C=C(c2ccccc2F)Nc2cc3c(cc21)OCO3.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1088572
Phase	Preclinical
Structure Type	MOL
InChI Key	NLEBTODLZLKBMC-UHFFFAOYSA-M
Parent Compound	CHEMBL1208579
Active Moiety	CHEMBL1208579

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.2

MW (Da)

3.17

ALogP

HBA

HBD

97.2

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein tyrosine phosphatase type IVA 2 CHEMBL1075105	IC50	6.5	6.5	314.0	1
Protein tyrosine phosphatase type IVA 1 CHEMBL1075169	IC50	6.17	6.17	676.0	1
Cathepsin S CHEMBL2954	IC50	5.79	5.79	1620.0	1
Cathepsin E CHEMBL3092	IC50	5.77	5.77	1710.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.49	5.49	3220.0	1
Protein tyrosine phosphatase type IVA 3 CHEMBL4162	IC50	5.31	5.31	4930.0	1
Unchecked CHEMBL612545	IC50	5.25	5.25	5570.0	1
Cathepsin D CHEMBL2581	IC50	5.01	5.01	9790.0	1

Parameter	Value	Units	Species
AUC	1230.0	ng.hr.mL-1	Mus musculus
AUC	28.0	ng.hr.mL-1	Mus musculus
AUC	1956.0	ng.hr.mL-1	Mus musculus
AUC	3220.0	ng.hr.mL-1	Mus musculus
CL	-	-	Mus musculus
CL	-	-	Mus musculus
CL	-	-	Mus musculus
CL	51.7	mL.min-1.kg-1	Mus musculus
Cmax	3592.06	nM	Mus musculus
Cmax	249.14	nM	Mus musculus
Cmax	23824.78	nM	Mus musculus
Cmax	81615.33	nM	Mus musculus
MRT	1.4	hr	Mus musculus
MRT	0.3	hr	Mus musculus
MRT	0.7	hr	Mus musculus
MRT	0.1	hr	Mus musculus
T1/2	1.0	hr	Mus musculus
t1/2	-	-	Mus musculus
T1/2	1.0	hr	Mus musculus
t1/2	-	-	Mus musculus
Tmax	0.5	hr	Mus musculus
Tmax	0.3	hr	Mus musculus
Tmax	-	-	Mus musculus
Tmax	-	-	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein tyrosine phosphatase type IVA 2	IC50	=	314.0	nM	6.5	Inhibition of human PTP4A2 by enzyme assay	20102207
Protein tyrosine phosphatase type IVA 1	IC50	=	676.0	nM	6.17	Inhibition of human PTP4A1 by enzyme assay	20102207
Cathepsin S	IC50	=	1620.0	nM	5.79	Inhibition of human cathepsin S by enzyme assay	20102207
Cathepsin E	IC50	=	1710.0	nM	5.77	Inhibition of human cathepsin E by enzyme assay	20102207
Cytochrome P450 2D6	IC50	=	3220.0	nM	5.49	Inhibition of human CYP2D6 by enzyme assay	20102207
Protein tyrosine phosphatase type IVA 3	IC50	=	4930.0	nM	5.31	Inhibition of human PTP4A3 by enzyme assay	20102207
Unchecked	IC50	=	5570.0	nM	5.25	Displacement of [3H]flunitrazepam from flunitrazepam binding site of rat GABAA r...	20102207
Cathepsin D	IC50	=	9790.0	nM	5.01	Inhibition of human cathepsin D by enzyme assay	20102207

PubMed	DOI	Target Context	# Activities
20102207	10.1021/jm901292j	Mus musculus	26
20102207	10.1021/jm901292j	SK-OV-3	4
20102207	10.1021/jm901292j	Unchecked	4
20102207	10.1021/jm901292j	Mitogen-activated protein kinase 10	2
20102207	10.1021/jm901292j	Cytochrome P450 2D6	2
20102207	10.1021/jm901292j	Cathepsin E	2
20102207	10.1021/jm901292j	Amine oxidase [flavin-containing] A	2
20102207	10.1021/jm901292j	Glutamate decarboxylase	2
20102207	10.1021/jm901292j	Cathepsin D	2
20102207	10.1021/jm901292j	Protein tyrosine phosphatase type IVA 3	2
20102207	10.1021/jm901292j	Protein tyrosine phosphatase type IVA 2	2
20102207	10.1021/jm901292j	Protein tyrosine phosphatase type IVA 1	2
20102207	10.1021/jm901292j	Rattus norvegicus	2
20102207	10.1021/jm901292j	Pepsin A	2
20102207	10.1021/jm901292j	Cathepsin S	2

Data from ChEMBL 36 via Core Engine