SCHEMBL5212867

SCHEMBL5212867

CN1CCC(C(=O)c2cccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)CC1

nearest known ligand 0.57

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
L3MBTL1 Q9Y468 2/20 0.57
SMN1; SMN2 Q16637 4/20 0.50
PKM P14618 3/20 0.50
GAA P10253 1/20 0.50
HTR1F P30939 1/20 0.49
HSD17B1 P14061 1/20 0.47
HSD17B2 P37059 1/20 0.47
RAB9A P51151 1/20 0.45
NPC1 O15118 1/20 0.45
LMNA P02545 1/20 0.45
ALDH1A1 P00352 2/20 0.43
MAPT P10636 1/20 0.43
RXFP1 Q9HBX9 1/20 0.43
EPHX2 P34913 1/20 0.43
THRB P10828 1/20 0.42

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
SCHEMBL5216545 0.86 HTR1F (0.58) SMN1; SMN2HTR1FHSD17B1HSD17B2ALDH1A1
SCHEMBL5215789 0.85 HTR1F (0.53) SMN1; SMN2HTR1FHSD17B1HSD17B2LMNA
SCHEMBL5207977 0.85 HTR1F (0.53) SMN1; SMN2HTR1FTHRB
SCHEMBL5209738 0.84 KDM1A (0.52) PKMHTR1FHSD17B1HSD17B2ALDH1A1
SCHEMBL5210116 0.84 HTR1F (0.53) SMN1; SMN2HTR1F
SCHEMBL5212110 0.84 HTR1F (0.53) SMN1; SMN2HTR1FTHRB
SCHEMBL5210237 0.83 HTR1F (0.57) SMN1; SMN2HTR1FALDH1A1
SCHEMBL5212691 0.82 KMT2A (0.61) PKMHTR1FHSD17B1HSD17B2ALDH1A1
SCHEMBL5213332 0.82 HTR1F (0.53) L3MBTL1PKMGAAHTR1FALDH1A1
SCHEMBL5211204 0.82 HTR1F (0.58) SMN1; SMN2HTR1FLMNAALDH1A1

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 L3MBTL1 4816/4885SMN1; SMN2 2271/4885PKM 4033/4885

“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.