SCHEMBL5215772

SCHEMBL5215772

COc1ccc(C(=O)Nc2cccc(C(=O)C3CCN(C)CC3)c2)cc1

nearest known ligand 0.76

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HTR1F P30939 6/20 0.76
KCNK9 Q9NPC2 2/20 0.60
NPC1 O15118 5/20 0.58
RAB9A P51151 5/20 0.58
TP53 P04637 3/20 0.58
SMN1; SMN2 Q16637 3/20 0.58
KMT2A Q03164 3/20 0.58
ALDH1A1 P00352 2/20 0.58
PKM P14618 1/20 0.58
NFKB1 P19838 1/20 0.56
NFKB2 Q00653 1/20 0.56
RELA Q04206 1/20 0.56
KCNK3 O14649 2/20 0.56
ADORA3 P0DMS8 1/20 0.54
ACKR3 P25106 2/20 0.53
MEN1 O00255 2/20 0.53
MAPK1 P28482 1/20 0.53
L3MBTL1 Q9Y468 1/20 0.53
NLRP3 Q96P20 1/20 0.52

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
SCHEMBL5216264 0.92 HTR1F (0.71) HTR1FKCNK9NPC1RAB9ATP53
SCHEMBL5212330 0.89 HTR1F (0.60) HTR1FNPC1RAB9ATP53SMN1; SMN2
SCHEMBL5216542 0.88 HTR1F (0.82) HTR1FKCNK9NPC1RAB9AKMT2A
SCHEMBL5214770 0.87 HTR1F (0.81) HTR1FNPC1RAB9ATP53SMN1; SMN2
SCHEMBL14395095 0.87 HTR1F (0.81) HTR1FKMT2AMEN1MAPK1
SCHEMBL5212621 0.87 HTR1F (0.74) HTR1FNPC1RAB9ASMN1; SMN2
SCHEMBL5214815 0.87 KMT2A (0.58) HTR1FNPC1RAB9AKMT2AALDH1A1
SCHEMBL5210844 0.86 HTR1F (0.56) HTR1FKMT2AALDH1A1MEN1MAPK1
SCHEMBL5210537 0.86 HTR1F (1.00) HTR1FKCNK9KMT2AKCNK3MEN1
Hydrochloric Acid SCHEMBL5213861 0.86 HTR1F (0.79) HTR1FKMT2AMEN1MAPK1

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