SCHEMBL5207580

SCHEMBL5207580

O=C(c1cccc([N+](=O)[O-])c1)C1CCN(C(=O)C(F)(F)F)CC1

nearest known ligand 0.65

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HSD11B1 P28845 4/20 0.65
MGLL Q99685 4/20 0.62
ALDH1A1 P00352 2/20 0.52
MAPT P10636 1/20 0.52
RXFP1 Q9HBX9 1/20 0.50
KDM4E B2RXH2 1/20 0.48
MEN1 O00255 1/20 0.47
KMT2A Q03164 1/20 0.47
CES2 O00748 1/20 0.47
CES1 P23141 1/20 0.47
TP53 P04637 1/20 0.46
LMNA P02545 1/20 0.45
CHRNB2 P17787 1/20 0.45
CHRNA4 P43681 1/20 0.45

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
SCHEMBL5214742 0.85 HSD11B1 (0.67) HSD11B1MGLLALDH1A1MAPTKMT2A
SCHEMBL6175481 0.82 CES2 (0.64) HSD11B1MGLLALDH1A1MAPTRXFP1
SCHEMBL29433469 0.82 CES2 (0.64) HSD11B1MGLLALDH1A1MAPTRXFP1
SCHEMBL6209378 0.81 MGLL (0.83) HSD11B1MGLLRXFP1KDM4EMEN1
SCHEMBL22658456 0.79 ALDH1A1 (0.61) HSD11B1MGLLALDH1A1RXFP1MEN1
SCHEMBL29433310 0.79 ALDH1A1 (0.61) HSD11B1MGLLALDH1A1RXFP1MEN1
SCHEMBL29408246 0.79 CES2 (0.60) HSD11B1MGLLALDH1A1MAPTRXFP1
SCHEMBL22658096 0.79 CES2 (0.60) HSD11B1MGLLALDH1A1MAPTRXFP1
SCHEMBL6209178 0.79 HSD11B1 (0.61) HSD11B1MGLLALDH1A1MEN1KMT2A
SCHEMBL5211658 0.78 HSD11B1 (0.53) HSD11B1MGLLALDH1A1MAPTRXFP1

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-1153013-B1 5-HT1F AGONISTS LILLY CO ELI (US) 2007-10-31 EP disclosed
US-6777428-B1 INHIBIT PEPTIDE EXTRAVASATION DUE TO STIMULATION OF THE TRIGEMINAL GANGLIA, AND ARE THEREFORE USEFUL FOR THE TREATMENT OF MIGRAINE AND ASSOCIATED DISORDERS ELI LILLY AND COMPANY 2004-08-17 US disclosed
EP-1153013-A2 5-HT1F AGONISTS ELI LILLY AND COMPANY (US) 2001-11-14 EP disclosed
WO-2000047559-A2 5-HT1F AGONISTS ELI LILLY AND COMPANY (US) 2000-08-17 WO disclosed