SCHEMBL5213316

SCHEMBL5213316

CN1CCC(C(=O)c2cccc(NC(=O)c3cc(F)ccc3F)c2)CC1

nearest known ligand 0.77

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
HTR1F P30939 14/20 0.77
ALDH1A1 P00352 1/20 0.55
MEN1 O00255 2/20 0.54
KMT2A Q03164 2/20 0.54
LMNA P02545 1/20 0.52
HTR1D P28221 2/20 0.48
CHRM5 P08912 1/20 0.48
DRD5 P21918 1/20 0.48
HTR1E P28566 1/20 0.48
HTR7 P34969 1/20 0.48
OPRK1 P41145 1/20 0.48
TMEM97 Q5BJF2 1/20 0.48
SIGMAR1 Q99720 1/20 0.48
HTR1A P08908 1/20 0.45
HTR1B P28222 1/20 0.45
CYP2C9 P11712 1/20 0.45
CYP2C19 P33261 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
SCHEMBL14395148 0.92 HTR1F (0.77) HTR1FALDH1A1MEN1KMT2AHTR1D
Hydrochloric Acid SCHEMBL5213435 0.91 HTR1F (0.75) HTR1FALDH1A1MEN1KMT2AHTR1D
SCHEMBL5208245 0.89 HTR1F (0.72) HTR1FALDH1A1MEN1KMT2ALMNA
SCHEMBL5212584 0.89 HTR1F (0.72) HTR1FALDH1A1MEN1KMT2A
SCHEMBL14395097 0.88 HTR1F (0.78) HTR1FMEN1KMT2AHTR1DHTR1A
SCHEMBL5211165 0.88 HTR1F (0.74) HTR1FMEN1KMT2A
SCHEMBL5215502 0.87 HTR1F (0.70) HTR1FALDH1A1MEN1KMT2ALMNA
SCHEMBL5210537 0.87 HTR1F (1.00) HTR1FMEN1KMT2AHTR1DHTR1A
SCHEMBL30908870 0.87 HTR1F (1.00) HTR1FMEN1KMT2AHTR1DHTR1A
SCHEMBL5213369 0.87 HTR1F (0.83) HTR1FMEN1KMT2ACYP2C9CYP2C19

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 2 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