Compound Detail

CHEMBL226345

ADENINE

🧪 Phase III

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🧪 Phase III

Nc1[nH]cnc2ncnc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL226345
Name	ADENINE
Phase	Phase III
Structure Type	MOL
InChI Key	GFFGJBXGBJISGV-UHFFFAOYSA-N

Known Names

Adenine NSC-14666

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

135.1

MW (Da)

-0.11

ALogP

HBA

HBD

80.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

Extended Properties

Molecular Formula	C5H5N5
MW	135.13
Aromatic Rings	0
Heavy Atoms	10
NP-Likeness	-0.71

Indications

Shock, Septic

Activity Summary

IC50 8 meas. best 5.08

Ki 5 meas. best 7.54

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.54	6.645	29.2	4
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	5.17	5.17	6715.0	1
Unchecked CHEMBL612545	IC50	5.08	5.08	8290.0	1
Xanthine dehydrogenase/oxidase CHEMBL1929	IC50	4.96	4.96	10890.0	1
MT4 CHEMBL388	IC50	4.92	4.92	12000.0	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	4.8	4.8	15809.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	29.2	nM	7.54	Displacement of [3H]adenine from adenine 1 receptor in rat brain cortical membra...	19731917
Unchecked	Ki	=	47.1	nM	7.33	Displacement of [3H]adenine from adenine 1 receptor in HEK293 cells by liquid sc...	19731917
Unchecked	Ki	=	280.0	nM	6.55	Displacement of [2,8-3H]-adenosine from Trypanosoma brucei AT1/P2 expressed in b...	24283924
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	6715.0	nM	5.17	Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for...	34184879
Unchecked	Ki	=	7000.0	nM	5.16	Inhibition of fungal FcyB expressed in Aspergillus nidulans assessed as reductio...	30006169
Unchecked	IC50	=	8290.0	nM	5.08	Agonist activity at rat adenine 1 receptor expressed in human 1321N1 cells asses...	19731917
Xanthine dehydrogenase/oxidase	IC50	=	10890.0	nM	4.96	Inhibition of human xanthine oxidase	17379526
MT4	IC50	=	12000.0	nM	4.92	Potency against non nucleoside reverse transcriptor was determined in MT-4 cells	15109677
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	15809.0	nM	4.8	Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using f...	34184879

Literature References

PubMed	DOI	Target Context	# Activities
19731917	10.1021/jm9006356	Unchecked	7
9871546	10.1016/s0960-894x(98)00095-x	Unchecked	3
20014752	10.1021/tx900326k	Hepatotoxicity	3
37468498	10.1038/s41467-023-40064-9	Histamine H1 receptor	3
37468498	10.1038/s41467-023-40064-9	Nuclear receptor subfamily 1 group I member 2	3
37468498	10.1038/s41467-023-40064-9	Alpha-2A adrenergic receptor	2
17379526	10.1016/j.bmc.2007.03.010	Xanthine dehydrogenase/oxidase	2
20004571	10.1016/j.bmcl.2009.11.017	Unchecked	2
37468498	10.1038/s41467-023-40064-9	Beta-2 adrenergic receptor	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
37468498	10.1038/s41467-023-40064-9	5-hydroxytryptamine receptor 1A	2
37468498	10.1038/s41467-023-40064-9	5-hydroxytryptamine receptor 2B	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
37468498	10.1038/s41467-023-40064-9	Gamma-aminobutyric acid receptor subunit alpha-1	2
37468498	10.1038/s41467-023-40064-9	Muscarinic acetylcholine receptor M2	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
37468498	10.1038/s41467-023-40064-9	5-hydroxytryptamine receptor 2A	2
37468498	10.1038/s41467-023-40064-9	Cannabinoid receptor 1	2
34184879	10.1021/acs.jmedchem.1c00720	Leucine-rich repeat serine/threonine-protein kinase 2	2
37468498	10.1038/s41467-023-40064-9	Progesterone receptor	2

Data from ChEMBL 36 via Core Engine