Note Type	Comments	Provided By
biological_use	Diuretic	ZereneX Building Blocks
Molecular_Solubility	0.956	Bitter DB
Molecular_Solubility	2.054	Bitter DB
Molecular_Solubility	0.024	Bitter DB
ALOGPS_SOLUBILITY	2.29e+01 g/l	DrugBank-approved
Mp [°C]	270 - 274	Acros Organics
Melting_Point	270-274?	Alfa-Aesar
Melting_Point	270-274°	Alfa-Aesar
MP	274 - 276	Enamine Building Blocks
MP	274...276	Enamine Building Blocks
ALOGPS_SOLUBILITY	3.84e+00 g/l	DrugBank-approved
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	97%	Fluorochem
UniProt Database Links	ANMT_RUTGR; GR66A_DROME; NDMA_PSEPU; NDMB_PSEPU; PSB10_RAT; PSB1_RAT; PSB2_RAT; PSB5_RAT; PSB8_RAT; PSB9_RAT	ChEBI
Indications	antiasthmatic, bronchospasm	KeyOrganics Bioactives
therap	bronchodilator	MicroSource Spectrum
Target	C-C chemokine receptor type 5(P51681)&Catalase(P04040)&Resistin(Q9HD89)&Alkaline phosphatase, tissue-nonspecific isozyme(P05186)&Calcium/calmodulin-dependent protein kinase kinase 2(Q96RR4)&Superoxide dismutase [Cu-Zn](P00441)&Insulin-like growth factor 1	Herbal Ingredients Targets
mechanism	Calcium antagonist	IBScreen Bioactives
biological_use	Cardiac stimulant	IBScreen Bioactives
mechanism	CNS stimulant	IBScreen Bioactives
biological_use	Diuretic	IBScreen Bioactives IBScreen Bioactives
Therapy	Diuretic; cardiac stimulant; smooth muscle relaxant; water soluble complex of theophylline	SMDC Iconix
PUBCHEM_PATENT_ID	EP0162747A1; EP0162764A1; EP0206947A2; EP0206947B1; EP0214898A2; EP0214898B1; EP0215697A2; EP0215697B1; EP0222664A2; EP0227531A2; EP0737066A1; EP0769938B1; EP1021204A2; US4537772; US4677131; US4692441; US4729989; US4731360; US4749694; US4762851; US4822773	IBM Patent Data
PUBCHEM_PATENT_ID	EP0895989A1	IBM Patent Data
Patent Database Links	EP1229034; EP1574501; EP1577291; EP1577292; EP1640006; EP1671972; EP1754712; EP1870093; GB2094142; US2003236298; US2004092536; US2004254182; US2004261190; US2005014763; US2005020587; US2005020611; US2005020626; US2005020639; US2005026952; US2005032838; US	ChEBI
H phrase	H302: Harmful if swallowed	Acros Organics
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : T-3611; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER	NIH Clinical Collection via PubChem
P phrase	P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell	Acros Organics
Target	PDE	Selleck Chemicals
mechanism	Phosphodiesterase inhibitor	IBScreen Bioactives
R phrase	R22: Harmful if swallowed.	Acros Organics
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: T-3611; SUPPLIER_COMMENTS: WHITE POWDER	NIH Clinical Collection via PubChem
biological_use	Smooth muscle relaxant	IBScreen Bioactives
Purity	USP25/BP2000	APIChem
mechanism	Vasodilator	IBScreen Bioactives IBScreen Bioactives
Hazard	XN: Harmful	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	9800	0.54	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	9400	0.54	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.54	Binding ≤ 10μM
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	14	0.85	Binding ≤ 10μM
ADCY2-1-E	Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic	Eukaryotes	940	0.65	Binding ≤ 10μM
ADCY3-1-E	Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic	Eukaryotes	940	0.65	Binding ≤ 10μM
ADCY4-1-E	Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic	Eukaryotes	940	0.65	Binding ≤ 10μM
ADCY5-1-E	Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic	Eukaryotes	940	0.65	Binding ≤ 10μM
ADCY6-1-E	Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic	Eukaryotes	940	0.65	Binding ≤ 10μM
ADCY8-2-E	Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic	Eukaryotes	940	0.65	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4800	0.57	Functional ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4800	0.57	Functional ≤ 10μM
Z50597-2-O	Rattus Norvegicus (cluster #2 Of 5), Other	Other	9000	0.54	Binding ≤ 10μM
Z50512-5-O	Cavia Porcellus (cluster #5 Of 7), Other	Other	6520	0.56	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	150	0.73	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	0.6	0.99	Binding ≤ 1μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	150	0.73	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	0.6	0.99	Binding ≤ 1μM
AA2BR_RAT	P29276	Adenosine A2b Receptor, Rat	150	0.73	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	14	0.85	Binding ≤ 1μM
AA3R_RAT	P28647	Adenosine A3 Receptor, Rat	150	0.73	Binding ≤ 1μM
ADCY2_RAT	P26769	Adenylate Cyclase Type II, Rat	940	0.65	Binding ≤ 1μM
ADCY3_RAT	P21932	Adenylate Cyclase Type III, Rat	940	0.65	Binding ≤ 1μM
ADCY4_RAT	P26770	Adenylate Cyclase Type IV, Rat	940	0.65	Binding ≤ 1μM
ADCY5_RAT	Q04400	Adenylate Cyclase Type V, Rat	940	0.65	Binding ≤ 1μM
ADCY6_RAT	Q03343	Adenylate Cyclase Type VI, Rat	940	0.65	Binding ≤ 1μM
ADCY8_RAT	P40146	Adenylate Cyclase Type VIII, Rat	940	0.65	Binding ≤ 1μM
Z50597	Z50597	Rattus Norvegicus	150	0.73	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	2430	0.60	Binding ≤ 10μM
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	150	0.73	Binding ≤ 10μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	0.6	0.99	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	0.6	0.99	Binding ≤ 10μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	1310	0.63	Binding ≤ 10μM
AA2BR_RAT	P29276	Adenosine A2b Receptor, Rat	1310	0.63	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	2700	0.60	Binding ≤ 10μM
AA3R_RAT	P28647	Adenosine A3 Receptor, Rat	150	0.73	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	14	0.85	Binding ≤ 10μM
ADCY2_RAT	P26769	Adenylate Cyclase Type II, Rat	940	0.65	Binding ≤ 10μM
ADCY3_RAT	P21932	Adenylate Cyclase Type III, Rat	940	0.65	Binding ≤ 10μM
ADCY4_RAT	P26770	Adenylate Cyclase Type IV, Rat	940	0.65	Binding ≤ 10μM
ADCY5_RAT	Q04400	Adenylate Cyclase Type V, Rat	940	0.65	Binding ≤ 10μM
ADCY6_RAT	Q03343	Adenylate Cyclase Type VI, Rat	940	0.65	Binding ≤ 10μM
ADCY8_RAT	P40146	Adenylate Cyclase Type VIII, Rat	940	0.65	Binding ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	150	0.73	Binding ≤ 10μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	4800	0.57	Functional ≤ 10μM
AA2BR_RAT	P29276	Adenosine A2b Receptor, Rat	4800	0.57	Functional ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	9070	0.54	Functional ≤ 10μM
Z50512	Z50512	Cavia Porcellus	10000	0.54	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Adenosine P1 receptors	Rattus norvegicus (AA1R_RAT) Bos taurus (AA1R_BOVIN) Homo sapiens (AA2AR_HUMAN)
Adenylate cyclase activating pathway	Rattus norvegicus (ADCY2_RAT)
Adenylate cyclase inhibitory pathway	Rattus norvegicus (ADCY2_RAT)
G alpha (i) signalling events	Homo sapiens (AA1R_HUMAN) Rattus norvegicus (AA1R_RAT) Bos taurus (AA1R_BOVIN)
G alpha (s) signalling events	Homo sapiens (AA2AR_HUMAN) Rattus norvegicus (ADCY2_RAT)
G alpha (z) signalling events	Rattus norvegicus (ADCY2_RAT)
Glucagon signaling in metabolic regulation	Rattus norvegicus (ADCY2_RAT)
NGF-independant TRKA activation	Homo sapiens (AA2AR_HUMAN) Rattus norvegicus (AA2AR_RAT)
PKA activation	Rattus norvegicus (ADCY2_RAT)
PKA activation in glucagon signalling	Rattus norvegicus (ADCY2_RAT)
Vasopressin regulates renal water homeostasis via Aquaporins	Rattus norvegicus (ADCY2_RAT)

Analogs ( Draw Identity 99% 90% 80% 70% )

34559404

Synonyms (541)
Vendors (50)
Annotations (38)
Representations (1)
Notes (36)
Targets (34)
Clustered (14)
Reactome (11)
Rings (0)
Analogs (1)