UCSF

ZINC00012507

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 18 Yes

Popular Name: CP-41475 CP-41475

Find On: PubMed — Wikipedia — Google

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) 2.35 9.73 -10.32 0 5 0 46 241.298 3 ↓

Vendor Notes

Note Type Comments Provided By
mechanism Purine antagonist ZereneX Building Blocks
mechanism Adenosine A1, A2 receptor antagonist IBScreen Bioactives
biological_use Antidepressant IBScreen Bioactives
biological_use Psychostimulant IBScreen Bioactives IBScreen Bioactives
mechanism Purine antagonist IBScreen Bioactives 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 8900 0.39 Binding ≤ 10μM
PDE1B-2-E Phosphodiesterase 1B (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.46 Functional ≤ 10μM
PDE1C-2-E Phosphodiesterase 1C (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.46 Functional ≤ 10μM
Q9EPR9-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.46 Functional ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 12), Other Other 3000 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 8900 0.39 Binding ≤ 10μM
Q9EPR9_RAT Q9EPR9 Phosphodiesterase 1A, Rat 1200 0.46 Functional ≤ 10μM
PDE1B_RAT Q01066 Phosphodiesterase 1B, Rat 1200 0.46 Functional ≤ 10μM
PDE1C_RAT Q63421 Phosphodiesterase 1C, Rat 1200 0.46 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1200 0.46 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
Cam-PDE 1 activation
cGMP effects
G alpha (i) signalling events
G alpha (s) signalling events

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

No pre-computed analogs available. Try a structural similarity search.