Compound Detail

CHEMBL5087452

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NC[C@H](O)c1ccc(O)c(O)c1.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5087452
Phase	Preclinical
Structure Type	MOL
InChI Key	LNBCGLZYLJMGKP-LUDZCAPTSA-N
Parent Compound	CHEMBL1437
Active Moiety	CHEMBL1437

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

169.2

MW (Da)

0.09

ALogP

HBA

HBD

86.7

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 6.63

EC50 3 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-2A adrenergic receptor CHEMBL1867	EC50	7.52	7.52	30.1	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	6.63	6.63	234.7	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	6.41	6.41	385.6	1
Beta-1 adrenergic receptor CHEMBL213	Ki	6.38	6.38	413.9	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	6.37	6.37	425.1	1
D(3) dopamine receptor CHEMBL234	Ki	6.35	6.35	445.4	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	5.24	5.24	5713.5	1
Sodium-dependent noradrenaline transporter CHEMBL222	EC50	5.2	5.2	6300.0	1
Beta-2 adrenergic receptor CHEMBL210	EC50	5.03	5.03	9380.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-2A adrenergic receptor	EC50	=	30.11	nM	7.52	GPCR PRESTO-Tango dose-response in agonist mode with target: ADRA2A	-
Alpha-2B adrenergic receptor	Ki	=	234.7	nM	6.63	PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentrat...	-
Alpha-2C adrenergic receptor	Ki	=	385.65	nM	6.41	PDSP Secondary Binding target: ADRA2C - Compounds are tested at 10 uM concentrat...	-
Beta-1 adrenergic receptor	Ki	=	413.9	nM	6.38	PDSP Secondary Binding target: ADRB1 - Compounds are tested at 10 uM concentrati...	-
Alpha-1D adrenergic receptor	Ki	=	425.11	nM	6.37	PDSP Secondary Binding target: ADRA1D - Compounds are tested at 10 uM concentrat...	-
D(3) dopamine receptor	Ki	=	445.35	nM	6.35	PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio...	-
Alpha-2A adrenergic receptor	Ki	=	5713.47	nM	5.24	PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentrat...	-
Sodium-dependent noradrenaline transporter	EC50	=	6300.0	nM	5.2	Inhibition of the Norepinephrine transporter (NET, SLC6A2) as assessed by GPCR-m...	34112854
Beta-2 adrenergic receptor	EC50	=	9380.02	nM	5.03	GPCR PRESTO-Tango dose-response in agonist mode with target: ADRB2	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5058564	HEK-293T	8
-	10.6019/CHEMBL5058564	Fibroblast	6
-	10.6019/CHEMBL5058564	U2OS	4
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	2
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	2
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	2
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	2
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	2
-	10.6019/CHEMBL5209801	Apelin receptor	2
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	2
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	2
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	2
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	2
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	2
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	2
-	10.6019/CHEMBL5060014	Mitogen-activated protein kinase 1	1
-	10.6019/CHEMBL5665443	Uracil-DNA glycosylase	1
-	10.6019/CHEMBL5060014	Glycogen synthase kinase-3 beta	1
-	10.6019/CHEMBL5060014	Bromodomain-containing protein 4	1

Data from ChEMBL 36 via Core Engine