SCHEMBL8046729

SCHEMBL8046729

O=CC1CCc2ccc3c(c2O1)CCCO3

nearest known ligand 0.39

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 7/20 0.39
MTNR1B P49286 7/20 0.39
HTR2C P28335 4/20 0.34
HTR2A P28223 3/20 0.34
HTR2B P41595 3/20 0.34
L3MBTL1 Q9Y468 1/20 0.32
CLK1 P49759 1/20 0.32
DYRK1A Q13627 1/20 0.32
DYRK1B Q9Y463 1/20 0.32
ABCB11 O95342 1/20 0.31
SIGMAR1 Q99720 1/20 0.31
USP2 O75604 1/20 0.31
HTR1D P28221 3/20 0.31
HTR1A P08908 2/20 0.31

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
SCHEMBL8052224 0.82 HTR2A (0.33) HTR2CHTR2AHTR2BL3MBTL1
SCHEMBL8045519 0.81 MTNR1A (0.38) MTNR1AMTNR1BL3MBTL1
SCHEMBL7209043 0.81 L3MBTL1 (0.35) L3MBTL1
SCHEMBL10509049 0.81 L3MBTL1 (0.35) L3MBTL1
SCHEMBL27617088 0.69 L3MBTL1 (0.35) L3MBTL1
SCHEMBL15882382 0.69 L3MBTL1 (0.43) L3MBTL1
SCHEMBL1143507 0.67 HTR2C (0.45) MTNR1AMTNR1BHTR2CHTR2AHTR2B
SCHEMBL5723418 0.67 L3MBTL1 (0.39) L3MBTL1
Fluoride SCHEMBL27841384 0.66 CA2 (0.47) SIGMAR1HTR1DHTR1A
SCHEMBL27781889 0.65 MTNR1A (0.48) MTNR1AMTNR1BHTR2CHTR2AHTR2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6100268-A MIGRAINES JANSSEN PHARMACEUTICA, N.V. (BE) 2000-08-08 US disclosed
EP-0714396-A1 VASOCONTRICTIVE DIHYDROBENZOPYRAN DERIVATIVES JANSSEN PHARMACEUTICA N.V. (BE) 1996-06-05 EP disclosed
WO-1995005383-A1 VASOCONTRICTIVE DIHYDROBENZOPYRAN DERIVATIVES JANSSEN PHARMACEUTICA N.V. (BE) 1995-02-23 WO disclosed