bufylline

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Stem definition	Drug id	CAS RN
N-methylated xanthine derivatives	4426	5634-34-4

Stem definition

Drug id

CAS RN

N-methylated xanthine derivatives

4426

5634-34-4

Molecule	Description
Synonyms: bufylline ambuphylline butaphyllamine theophylline aminoisobutanol	Molecular weight: 269.31 Formula: C11H19N5O3 CLOGP: LIPINSKI: None HAC: None HDO: None TPSA: 69.30 ALOGS: ROTB: None

Molecule

Description

Synonyms:

bufylline
ambuphylline
butaphyllamine
theophylline aminoisobutanol

Molecular weight: 269.31
Formula: C11H19N5O3
CLOGP:
LIPINSKI: None
HAC: None
HDO: None
TPSA: 69.30
ALOGS:
ROTB: None

Pharmacologic Action:

Source	Code	Description
ATC	R03DA10	RESPIRATORY SYSTEM DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES Xanthines
MeSH PA	D001993	Bronchodilator Agents
MeSH PA	D002317	Cardiovascular Agents
MeSH PA	D014665	Vasodilator Agents
MeSH PA	D018373	Peripheral Nervous System Agents
MeSH PA	D018927	Anti-Asthmatic Agents
MeSH PA	D019141	Respiratory System Agents

Source

Code

Description

ATC

R03DA10

RESPIRATORY SYSTEM
DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
Xanthines

MeSH PA

D001993

Bronchodilator Agents

MeSH PA

D002317

Cardiovascular Agents

MeSH PA

D014665

Vasodilator Agents

MeSH PA

D018373

Peripheral Nervous System Agents

MeSH PA

D018927

Anti-Asthmatic Agents

MeSH PA

D019141

Respiratory System Agents

Bioactivity Summary:

Target	Class	Pharos	UniProt	Action	Type	Activity value (-log[M])	Bioact source	MoA source
Phosphodiesterase 4	Enzyme	P27815 Q07343 Q08493 Q08499	PDE4A_HUMAN PDE4B_HUMAN PDE4C_HUMAN PDE4D_HUMAN	INHIBITOR	Ki	4.25	CHEMBL	CHEMBL
Adenosine receptor A1	GPCR	P30542	AA1R_HUMAN	ANTAGONIST	Ki	9.22	CHEMBL	CHEMBL
Adenosine receptor A2b	GPCR	P29275	AA2BR_HUMAN	ANTAGONIST	Ki	5.57	CHEMBL	CHEMBL
Adenosine A2 receptor	GPCR	P29274 P29275	AA2AR_HUMAN AA2BR_HUMAN	ANTAGONIST	Ki	4.85	CHEMBL	CHEMBL
Phosphodiesterase 3	Enzyme	Q13370 Q14432	PDE3B_HUMAN PDE3A_HUMAN	INHIBITOR			CHEMBL	CHEMBL
Adenosine receptor A2a	GPCR	P29274	AA2AR_HUMAN	ANTAGONIST	Ki	9.22	CHEMBL	CHEMBL
Adenosine receptor A3	GPCR	P0DMS8	AA3R_HUMAN	ANTAGONIST	Ki	7.85	CHEMBL
Alkaline phosphatase, tissue-nonspecific isozyme	Enzyme	P05186	PPBT_HUMAN		Ki	4.09	CHEMBL
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kinase	O00329	PK3CD_HUMAN		IC50	4.12	CHEMBL
Uncharacterized protein	Enzyme		E1BN64_BOVIN		Ki	4.11	CHEMBL
Adenosine receptor A3	GPCR		AA3R_RAT		Ki	4.07	CHEMBL
Adenosine receptor A1	GPCR		AA1R_BOVIN		Ki	5.42	CHEMBL
Adenosine receptor A1	GPCR		AA1R_CAVPO		Ki	5.01	CHEMBL
Adenosine A2 receptor	GPCR		AA2BR_RAT AA2AR_RAT		Ki	5.88	CHEMBL
Adenosine A2b receptor	GPCR		AA2BR_RAT		Ki	4.82	CHEMBL
Adenosine receptor	GPCR		AA1R_RAT AA3R_RAT AA2BR_RAT AA2AR_RAT		Ki	4.70	CHEMBL
Heart phosphodiesterase	Enzyme		E1BN64_BOVIN PDE1A_BOVIN PDE1B_BOVIN		IC50	4.04	CHEMBL
Adenosine A2a receptor	GPCR		AA2AR_CAVPO		Ki	4.89	CHEMBL
Adenosine receptor A1	GPCR		AA1R_RAT		Ki	6.15	CHEMBL
Adenosine receptor A2a	GPCR		AA2AR_RAT		Ki	5.17	CHEMBL

Target

Class

Pharos

UniProt

Action

Type

Activity value
(-log[M])

Mechanism
action

Bioact source

MoA source

Phosphodiesterase 4

Enzyme

INHIBITOR

4.25

CHEMBL

Adenosine receptor A1

GPCR

P30542

AA1R_HUMAN

ANTAGONIST

9.22

CHEMBL

Adenosine receptor A2b

GPCR

P29275

AA2BR_HUMAN

ANTAGONIST

5.57

CHEMBL

Adenosine A2 receptor

GPCR

ANTAGONIST

4.85

CHEMBL

Phosphodiesterase 3

Enzyme

INHIBITOR

CHEMBL

Adenosine receptor A2a

GPCR

P29274

AA2AR_HUMAN

ANTAGONIST

9.22

CHEMBL

Adenosine receptor A3

GPCR

P0DMS8

AA3R_HUMAN

ANTAGONIST

7.85

CHEMBL

Alkaline phosphatase, tissue-nonspecific isozyme

Enzyme

P05186

PPBT_HUMAN

4.09

CHEMBL

Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform

Kinase

O00329

PK3CD_HUMAN

IC50

4.12

CHEMBL

Uncharacterized protein

Enzyme

E1BN64_BOVIN

4.11

CHEMBL

Adenosine receptor A3

GPCR

AA3R_RAT

4.07

CHEMBL

Adenosine receptor A1

GPCR

AA1R_BOVIN

5.42

CHEMBL

Adenosine receptor A1

GPCR

AA1R_CAVPO

5.01

CHEMBL

Adenosine A2 receptor

GPCR

AA2BR_RAT

AA2AR_RAT

5.88

CHEMBL

Adenosine A2b receptor

GPCR

AA2BR_RAT

4.82

CHEMBL

Adenosine receptor

GPCR

4.70

CHEMBL

Heart phosphodiesterase

Enzyme

E1BN64_BOVIN

PDE1A_BOVIN

PDE1B_BOVIN

IC50

4.04

CHEMBL

Adenosine A2a receptor

GPCR

AA2AR_CAVPO

4.89

CHEMBL

Adenosine receptor A1

GPCR

AA1R_RAT

6.15

CHEMBL

Adenosine receptor A2a

GPCR

AA2AR_RAT

5.17

CHEMBL

ID	Source
D02884	KEGG_DRUG
C3652921	UMLSCUI
CHEBI:750615	CHEBI
CHEMBL2104089	ChEMBL_ID
DB13812	DRUGBANK_ID
C006485	MESH_SUPPLEMENTAL_RECORD_UI
21850	PUBCHEM_CID
006001	NDDF
7302008	SNOMEDCT_US
VOU5V0B772	UNII

Source

D02884

KEGG_DRUG

C3652921

UMLSCUI

CHEBI

ChEMBL_ID

DRUGBANK_ID