Compound Detail

CHEMBL1160800

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O=P(O)(O)OC1[C@H](O)CC(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1160800
Phase	Preclinical
Structure Type	MOL
InChI Key	BGGUSFMGMVDPIN-SRTNFBBXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.1

MW (Da)

-2.45

ALogP

HBA

HBD

240.7

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 4.94

EC50 1 meas. best 6.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.81	6.81	155.7	1
Inositol polyphosphate-5-phosphatase A CHEMBL4243	Ki	4.94	4.94	11500.0	1
Unchecked CHEMBL612545	Ki	4.63	4.615	23400.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	155.7	nM	6.81	Tested for [Ca2+] release in 45 [Ca2+] -preloaded SH-SY5Y cells using saponin	8411022
Inositol polyphosphate-5-phosphatase A	Ki	=	11500.0	nM	4.94	Tested for inhibition of 5-phosphatase isolated from human erythrocyte membrane ...	8411022
Unchecked	Ki	=	23400.0	nM	4.63	Tested for the ability to displace [3H]1,4,5-IP3 from the 1,4,5-IP3 specific bin...	8411022
Unchecked	Ki	=	25000.0	nM	4.6	Inhibition of Inositol 1,4,5-trisphosphate 3-kinase from rat brain homogenate (r...	8411022

PubMed	DOI	Target Context	# Activities
8411022	10.1021/jm00072a027	Unchecked	2
8411022	10.1021/jm00072a027	Inositol polyphosphate-5-phosphatase A	1
8411022	10.1021/jm00072a027	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine