SCHEMBL5210564

SCHEMBL5210564

CN1CCC(C(=O)c2cccc(Nc3ccco3)c2)CC1

nearest known ligand 0.56

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HTR1F P30939 8/20 0.56
KMT2A Q03164 4/20 0.43
MEN1 O00255 2/20 0.43
PIP5K1C O60331 1/20 0.42
PIK3CA P42336 1/20 0.42
SCN9A Q15858 2/20 0.41
MGLL Q99685 1/20 0.41
NPSR1 Q6W5P4 1/20 0.40
ALDH1A1 P00352 1/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
LMNA P02545 1/20 0.38
MAPK1 P28482 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
Hydrochloric Acid SCHEMBL5212510 0.99 HTR1F (0.55) HTR1FKMT2AMEN1PIP5K1CPIK3CA
SCHEMBL5209359 0.88 HTR1F (0.59) HTR1FKMT2AMEN1ALDH1A1LMNA
SCHEMBL5212618 0.86 HTR1F (0.57) HTR1FKMT2AMEN1ALDH1A1LMNA
SCHEMBL5208521 0.83 HTR1F (0.63) HTR1FKMT2AMEN1PIP5K1CPIK3CA
SCHEMBL14394898 0.82 HTR1F (0.66) HTR1FKMT2AMEN1ALDH1A1LMNA
SCHEMBL5210686 0.81 HTR1F (0.53) HTR1FKMT2AMEN1NPSR1ALDH1A1
SCHEMBL5215489 0.81 HTR1F (0.61) HTR1FKMT2AMEN1MGLLNPSR1
SCHEMBL5210617 0.80 HTR1F (0.66) HTR1FKMT2AMEN1SCN9AMGLL
SCHEMBL5217058 0.80 HTR1F (0.60) HTR1FKMT2AMEN1PIP5K1CPIK3CA
SCHEMBL5208415 0.80 HTR1F (0.69) HTR1FKMT2AMEN1MGLLALDH1A1

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 HTR1F 1/4885KMT2A 3859/4885MEN1 749/4885

“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.