SCHEMBL5210295

SCHEMBL5210295

CN1CCC(C(=O)c2cccc(N(C(N)=O)c3cccc([N+](=O)[O-])c3)c2)CC1

nearest known ligand 0.48

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
HSD11B1 P28845 2/20 0.48
MGLL Q99685 1/20 0.48
TSHR P16473 1/20 0.42
HTR1F P30939 2/20 0.42
PKM P14618 1/20 0.42
ALDH1A1 P00352 4/20 0.42
MAPT P10636 2/20 0.42
CHRNB2 P17787 1/20 0.41
CHRNA4 P43681 1/20 0.41
HTR2A P28223 1/20 0.41
SLC18A3 Q16572 1/20 0.40
RXFP1 Q9HBX9 1/20 0.40
HTR1A P08908 1/20 0.40
HTR1D P28221 1/20 0.40
HTR1B P28222 1/20 0.40
MCL1 Q07820 1/20 0.39
KDM2B Q8NHM5 1/20 0.39

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
SCHEMBL5208938 0.93 HTR2A (0.44) HSD11B1MGLLHTR1FALDH1A1HTR2A
SCHEMBL5211105 0.92 MGLL (0.47) HSD11B1MGLLTSHRHTR1FPKM
SCHEMBL5215935 0.86 CHRM4 (0.49) HSD11B1MGLLHTR1FHTR2ASLC18A3
SCHEMBL5211286 0.85 ALDH1A1 (0.44) HSD11B1MGLLHTR1FPKMALDH1A1
SCHEMBL5213615 0.85 ALDH1A1 (0.43) HSD11B1MGLLHTR1FALDH1A1MAPT
SCHEMBL5213197 0.84 HTR1F (0.44) HSD11B1HTR1FSLC18A3KDM2B
SCHEMBL5210802 0.84 HTR1F (0.46) HSD11B1MGLLHTR1FALDH1A1HTR2A
SCHEMBL5211775 0.83 HTR1F (0.53) HSD11B1MGLLHTR1FKDM2B
SCHEMBL5214286 0.83 MGLL (0.46) HSD11B1MGLLHTR1FALDH1A1MAPT
SCHEMBL5216470 0.83 NPSR1 (0.53) HSD11B1MGLLHTR1FKDM2B

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 5 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
EP-1841427-A2 COMPOSITIONS AND THERAPEUTIC METHODS UTILIZING A COMBINATION OF A 5-HT1F INHIBITOR AND AN NSAID Pozen, Inc. (US) 2007-10-10 EP disclosed
US-20060178349-A1 Compositions and therapeutic methods utilizing a combination of a 5-HT1F inhibitor and an NSAID POZEN INC. (US) 2006-08-10 US disclosed
WO-2006081127-A2 COMPOSITIONS AND THERAPEUTIC METHODS UTILIZING A COMBINATION OF A 5-HT1F INHIBITOR AND AN NSAID POZEN INC. (US) 2006-08-03 WO 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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20060178349-A1 Compositions and therapeutic methods utilizing a combination of a 5-HT1F inhibitor and an NSAID HTR1F, HTR1A, HTR1E HSD11B1 1647/4885MGLL 1283/4885TSHR 2428/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.