SCHEMBL5208938

SCHEMBL5208938

CN1CCC(C(=O)c2cccc(N(C(N)=O)c3ccc([N+](=O)[O-])cc3)c2)CC1

nearest known ligand 0.46

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 1/20 0.44
SLC18A3 Q16572 1/20 0.44
HSD11B1 P28845 3/20 0.43
MGLL Q99685 2/20 0.43
HTR1F P30939 1/20 0.41
ALDH1A1 P00352 6/20 0.41
LMNA P02545 3/20 0.41
KDM2B Q8NHM5 1/20 0.39
GAA P10253 1/20 0.39
SIRT2 Q8IXJ6 1/20 0.38
HPGD P15428 1/20 0.38

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
SCHEMBL5210295 0.93 HSD11B1 (0.48) HTR2ASLC18A3HSD11B1MGLLHTR1F
SCHEMBL5211286 0.92 ALDH1A1 (0.44) HTR2ASLC18A3HSD11B1MGLLHTR1F
SCHEMBL5215935 0.87 CHRM4 (0.49) HTR2ASLC18A3HSD11B1MGLLHTR1F
SCHEMBL5214286 0.86 MGLL (0.46) HSD11B1MGLLHTR1FALDH1A1KDM2B
SCHEMBL5212835 0.85 HTR1F (0.44) SLC18A3HSD11B1MGLLHTR1FKDM2B
SCHEMBL5215896 0.85 HTR1F (0.44) HTR2AHSD11B1MGLLHTR1FKDM2B
SCHEMBL5212326 0.85 MGLL (0.47) HSD11B1MGLLHTR1FKDM2B
SCHEMBL5213335 0.85 HTR1F (0.57) HSD11B1HTR1F
SCHEMBL5211105 0.85 MGLL (0.47) HTR2AHSD11B1MGLLHTR1FALDH1A1
SCHEMBL5213615 0.84 ALDH1A1 (0.43) HTR2AHSD11B1MGLLHTR1FALDH1A1

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 HTR2A 16/4885SLC18A3 167/4885HSD11B1 1647/4885

“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.