SCHEMBL5614033

SCHEMBL5614033

CN(Cc1ccccc1)C(=O)O.COCCCn1cc(C)c2ccc(C(=O)N(C[C@@H]3CNC[C@H]3CN(C(=O)OC3CCOCC3)C3CC3)C(C)C)cc21.COCCCn1cc(C)c2ccc(C(=O)N(C[C@@H]3CNC[C@H]3CN(C(=O)OCC(C)C)C3CC3)C(C)C)cc21

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
REN P00797 20/20 0.46
ADRA1A P35348 3/20 0.42
KCNH2 Q12809 3/20 0.42
HTR1A P08908 2/20 0.42
ADRA1D P25100 2/20 0.42
HTR2A P28223 2/20 0.42
ADRA1B P35368 2/20 0.42
HTR2B P41595 2/20 0.42
CYP3A4 P08684 2/20 0.39
ADRA2A P08913 1/20 0.39
ADRA2B P18089 1/20 0.39
OPRM1 P35372 1/20 0.39
PDE3B Q13370 1/20 0.39
PDE3A Q14432 1/20 0.39

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL3374537 0.90 REN (0.48) RENADRA1AKCNH2HTR1AADRA1D
SCHEMBL3370933 0.87 REN (0.48) RENADRA1AKCNH2HTR1AADRA1D
SCHEMBL3438641 0.85 REN (0.54) RENADRA1AKCNH2HTR1AADRA1D
SCHEMBL13104789 0.81 REN (0.52) RENADRA1AKCNH2HTR1AADRA1D
SCHEMBL13068937 0.80 REN (0.48) RENADRA1AKCNH2HTR1AADRA1D
SCHEMBL13177315 0.79 REN (0.65) RENADRA1AKCNH2HTR1AADRA1D
SCHEMBL3374315 0.78 REN (0.53) RENADRA1AKCNH2HTR1AADRA1D
SCHEMBL3375368 0.76 REN (0.58) RENADRA1AKCNH2HTR1AADRA1D
SCHEMBL13068969 0.74 REN (0.49) RENADRA1AKCNH2HTR1AADRA1D
SCHEMBL2940280 0.74 REN (0.68) RENADRA1AKCNH2HTR1AADRA1D

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1863477-A1 3,4-SUBSTITUTED PYRROLIDINE DERIVATIVES FOR THE TREATMENT OF HYPERTENSION Novartis AG (CH) 2007-12-12 EP claimed
WO-2006100036-A1 3, 4-SUBSTITUTED PYRROLIDINE DERIVATIVES FOR THE TREATMENT OF HYPERTENSION NOVARTIS AG (CH) 2006-09-28 WO claimed