SCHEMBL4440526

SCHEMBL4440526

COC(=O)Oc1ccc2c(c1)C[C@@H](C)N(C)C2

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
LIPE Q05469 1/20 0.42
MTNR1A P48039 1/20 0.40
MTNR1B P49286 1/20 0.40
OPRM1 P35372 1/20 0.39
ACHE P22303 3/20 0.38
MMP8 P22894 2/20 0.38
MMP3 P08254 1/20 0.38
KDM4E B2RXH2 1/20 0.37
ALDH1A1 P00352 1/20 0.37
GAA P10253 1/20 0.37
MMP2 P08253 1/20 0.36
MMP9 P14780 1/20 0.36
MMP14 P50281 1/20 0.36
LMNA P02545 1/20 0.36

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
SCHEMBL4433487 0.86 OPRM1 (0.41) LIPEMTNR1AMTNR1BOPRM1ACHE
SCHEMBL4428249 0.86 OPRM1 (0.41) LIPEMTNR1AMTNR1BOPRM1ACHE
SCHEMBL25339816 0.81 DRD1 (0.48) OPRM1ACHE
SCHEMBL4564285 0.80 DRD1 (0.43) ACHEMMP8MMP3MMP2MMP9
SCHEMBL4441970 0.79 HTR2A (0.39) LIPEMTNR1AMTNR1BOPRM1MMP8
SCHEMBL3441213 0.75 HTR2C (0.49) KDM4EALDH1A1
SCHEMBL3300861 0.73 TDP1 (0.48) KDM4EALDH1A1GAA
SCHEMBL3300853 0.73 TDP1 (0.48) KDM4EALDH1A1GAA
SCHEMBL4436567 0.72 ALDH1A1 (0.33) OPRM1KDM4EALDH1A1GAA
Formic Acid SCHEMBL3440737 0.71 HTR2A (0.46) KDM4EALDH1A1

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2132193-B1 SUBSTITUTED PYRROLIDINE AMIDES, THE PRODUCTION THEREOF, AND THE USE THEREOF AS MEDICATIONS BOEHRINGER INGELHEIM INT (DE) 2012-10-24 EP disclosed
EP-2132193-A1 SUBSTITUTED PYRROLIDINE AMIDES, THE PRODUCTION THEREOF, AND THE USE THEREOF AS MEDICATIONS Boehringer Ingelheim International GmbH (DE) 2009-12-16 EP disclosed
WO-2008116881-A1 SUBSTITUTED PYRROLIDINE AMIDES, THE PRODUCTION THEREOF, AND THE USE THEREOF AS MEDICATIONS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-10-02 WO disclosed
EP-1975165-A1 Substituted pyrrolidinamides, their production and utilisation as medicine Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2008-10-01 EP disclosed