UCSF

ZINC06530699

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 5th, 2006 19 Yes

Popular Name: 8-Phenyltheophylline 8-Phenyltheophylline

Find On: PubMed — Wikipedia — Google

CAS Number: 961-45-5

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.11 6.14 -8.58 1 6 0 73 256.265 1 ↓

Vendor Notes

Note Type Comments Provided By
mechanism Antagonist of cyclic-AMP accumulation IBScreen Bioactives IBScreen Bioactives
PUBCHEM_PATENT_ID EP0198921A1; EP0267607A1; EP0267607B1; EP0322206A2; EP0322206B1; EP0383759A1; EP0383759B1; EP0457773A1; EP0552712B1; EP0661272A1; EP0735888A1; EP0814810A1; EP0817618A1; US4558051; US4567183; US4593095; US4612315; US4696932; US4769377; US4783530; US4883801 IBM Patent Data
mechanism Purine-antagonist IBScreen Bioactives

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 1600 0.43 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 400 0.47 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 850 0.45 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 1250 0.43 Binding ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic Eukaryotes 37 0.55 Binding ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic Eukaryotes 37 0.55 Binding ≤ 10μM
ADCY4-1-E Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic Eukaryotes 37 0.55 Binding ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic Eukaryotes 37 0.55 Binding ≤ 10μM
ADCY6-1-E Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic Eukaryotes 37 0.55 Binding ≤ 10μM
ADCY8-2-E Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic Eukaryotes 37 0.55 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 550 0.46 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.44 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 5), Other Other 500 0.46 Binding ≤ 10μM
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 1650 0.43 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1100 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 200 0.49 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 13 0.58 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 454 0.47 Binding ≤ 1μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 400 0.47 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 20.9 0.57 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 415 0.47 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 20.9 0.57 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 500 0.46 Binding ≤ 1μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 37 0.55 Binding ≤ 1μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 37 0.55 Binding ≤ 1μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 37 0.55 Binding ≤ 1μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 37 0.55 Binding ≤ 1μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 37 0.55 Binding ≤ 1μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 37 0.55 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 500 0.46 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 13 0.58 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1340 0.43 Binding ≤ 10μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 200 0.49 Binding ≤ 10μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 400 0.47 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1600 0.43 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1900 0.42 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1600 0.43 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1900 0.42 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1250 0.43 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 500 0.46 Binding ≤ 10μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 37 0.55 Binding ≤ 10μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 37 0.55 Binding ≤ 10μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 37 0.55 Binding ≤ 10μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 37 0.55 Binding ≤ 10μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 37 0.55 Binding ≤ 10μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 37 0.55 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 500 0.46 Binding ≤ 10μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 550 0.46 Functional ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1100 0.44 Functional ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 210 0.49 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 1650 0.43 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1100 0.44 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
Adenylate cyclase activating pathway
Adenylate cyclase inhibitory pathway
G alpha (i) signalling events
G alpha (s) signalling events
G alpha (z) signalling events
Glucagon signaling in metabolic regulation
NGF-independant TRKA activation
PKA activation
PKA activation in glucagon signalling
Vasopressin regulates renal water homeostasis via Aquaporins

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