Compound Detail

CHEMBL23552

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL23552
Phase	Preclinical
Structure Type	MOL
InChI Key	CIPFCGZLFXVXBG-CNWJWELYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.1

MW (Da)

-3.37

ALogP

HBA

HBD

307.5

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 9 meas. best 8.54

Kd 2 meas. best 7.0

EC50 1 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 CHEMBL3904	IC50	8.54	8.54	2.9	1
Cytohesin-3 CHEMBL1914274	Kd	7.0	7.0	100.0	1
Unchecked CHEMBL612545	EC50	5.68	5.68	2100.0	1
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 CHEMBL2331064	IC50	5.64	5.64	2300.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Kd	5.51	5.51	3080.0	1
Unchecked CHEMBL612545	IC50	5.05	4.53	9000.0	5
Inositol-trisphosphate 3-kinase A CHEMBL3261	IC50	4.56	4.56	27800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3	IC50	=	2.9	nM	8.54	Inhibition of Ins(1,3,4,5)P4-PtdIns(3,4,5)P3-specific receptor from Pig cerebell...	10197969
Cytohesin-3	Kd	=	100.0	nM	7.0	Binding affinity to recombinant rat brain Grp1 PH domain (amino acids 1 to 120) ...	21996606
Unchecked	EC50	=	2100.0	nM	5.68	Compound was evaluated for its ability to mobilize calcium from [Ca(2+)]-preload...	-
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2	IC50	=	2300.0	nM	5.64	Inhibition of 2-FAM-InsP5 binding to human SHIP2 catalytic domain (419 to 832 re...	33724834
RAC-alpha serine/threonine-protein kinase	Kd	=	3080.0	nM	5.51	Binding affinity to AKT1 (unknown origin) by surface plasmon resonance assay	-
Unchecked	IC50	=	9000.0	nM	5.05	Inhibition against Inositol (3,4,5,6)P4 1-kinase from bovine aorta	11520207
Unchecked	IC50	=	16700.0	nM	4.78	Inhibition against Inositol (3,4,5,6)P4 1-kinase from bovine aorta	11520207
Inositol-trisphosphate 3-kinase A	IC50	=	27800.0	nM	4.56	Binding affinity against recombinant plasmid rat brain IP3K by overexpressing in...	12941316
Unchecked	IC50	=	42100.0	nM	4.38	Inhibition of Inositol 1,4,5-trisphosphate 3-kinase (IP3K) from rat brain	-
Unchecked	IC50	=	56700.0	nM	4.25	Inhibition of Inositol 1,4,5-trisphosphate 3-kinase (IP3K) from rat brain	-
Unchecked	IC50	=	65200.0	nM	4.19	Inhibition of Inositol 1,4,5-trisphosphate 3-kinase (IP3K) from rat brain	-

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(97)10060-9	Unchecked	4
33724834	10.1021/acs.jmedchem.0c01944	Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2	3
11520207	10.1021/jm000553k	Unchecked	2
10197969	10.1021/jm981113k	Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3	1
-	10.1016/S0960-894X(00)80007-4	Unchecked	1
12941316	10.1016/s0960-894x(03)00629-2	Inositol-trisphosphate 3-kinase A	1
21996606	10.1016/j.bmc.2011.09.035	Cytohesin-3	1

Data from ChEMBL 36 via Core Engine