SCHEMBL8845587

SCHEMBL8845587

COc1cccc2c1C[C@@](Nc1ccccc1)(C(=O)O)CC2

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 8/20 0.45
MTNR1B P49286 8/20 0.45
ADRA2A P08913 1/20 0.44
CYP1A2 P05177 1/20 0.40
MAPT P10636 1/20 0.40
CYP2C9 P11712 1/20 0.40
ALOX15 P16050 1/20 0.40
EPHX2 P34913 1/20 0.40
CXCR5 P32302 2/20 0.40
KCNH2 Q12809 1/20 0.40
GHSR Q92847 1/20 0.40
KCNK3 O14649 1/20 0.39
KCNK9 Q9NPC2 1/20 0.39
NPC1 O15118 1/20 0.39
RAB9A P51151 1/20 0.39
DRD2 P14416 1/20 0.39
DRD1 P21728 1/20 0.39
DRD5 P21918 1/20 0.39
DRD3 P35462 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
SCHEMBL8583793 0.83 MTNR1A (0.54) MTNR1AMTNR1BADRA2ACXCR5KCNK3
SCHEMBL8584280 0.83 MTNR1A (0.54) MTNR1AMTNR1BADRA2ACXCR5KCNK3
SCHEMBL8583790 0.83 MTNR1A (0.54) MTNR1AMTNR1BADRA2ACXCR5KCNK3
SCHEMBL5835214 0.77 GHSR (0.53) MTNR1AMTNR1BADRA2ACYP1A2MAPT
SCHEMBL5835478 0.76 ADRA2A (0.46) MTNR1AMTNR1BADRA2ACYP1A2MAPT
SCHEMBL5836253 0.75 GHSR (0.48) MTNR1AMTNR1BADRA2ACYP1A2MAPT
SCHEMBL5835134 0.73 ADRA2A (0.48) MTNR1AMTNR1BADRA2ACYP1A2MAPT
SCHEMBL7917604 0.72 ADRA2A (0.47) MTNR1AMTNR1BADRA2ACYP1A2MAPT
SCHEMBL8997570 0.71 MTNR1A (0.46) MTNR1AMTNR1BADRA2ACXCR5NPC1
SCHEMBL5835267 0.70 ADRA2A (0.43) MTNR1AMTNR1BADRA2ACYP1A2MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5644024-A MIMICS OF PEPTIDE DOMAINS, SEQUENCE DETERMINATION, DRUGS HOFFMANN-LA ROCHE INC. (US) 1997-07-01 US disclosed