SCHEMBL5214742

SCHEMBL5214742

O=C(c1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)C(F)(F)F)CC1

nearest known ligand 0.67

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HSD11B1 P28845 5/20 0.67
MGLL Q99685 5/20 0.64
HTR2A P28223 1/20 0.54
SLC18A3 Q16572 1/20 0.53
LMNA P02545 2/20 0.48
EPHX2 P34913 1/20 0.48
ALDH1A1 P00352 2/20 0.48
MAPT P10636 1/20 0.48
HPGD P15428 1/20 0.48
HTT P42858 1/20 0.47
KMT2A Q03164 2/20 0.47

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
SCHEMBL5207580 0.85 HSD11B1 (0.65) HSD11B1MGLLLMNAALDH1A1MAPT
SCHEMBL1476579 0.81 SLC18A3 (0.53) HSD11B1MGLLSLC18A3LMNAALDH1A1
SCHEMBL4244603 0.81 HSD11B1 (0.64) HSD11B1MGLLSLC18A3KMT2A
SCHEMBL6214094 0.81 HSD11B1 (1.00) HSD11B1MGLLLMNAALDH1A1
SCHEMBL6209178 0.80 HSD11B1 (0.61) HSD11B1MGLLHTR2AALDH1A1KMT2A
SCHEMBL9485674 0.80 HSD11B1 (0.62) HSD11B1MGLLHTR2ASLC18A3ALDH1A1
SCHEMBL1429493 0.79 HSD11B1 (0.64) HSD11B1MGLLHTR2ASLC18A3LMNA
SCHEMBL4772773 0.78 HTT (0.61) MGLLLMNAALDH1A1MAPTHTT
SCHEMBL5211869 0.77 MGLL (0.57) HSD11B1MGLLALDH1A1MAPTHPGD
SCHEMBL23865340 0.77 HSD11B1 (0.59) HSD11B1MGLLHTR2ASLC18A3ALDH1A1

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