SCHEMBL5213615

SCHEMBL5213615

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

nearest known ligand 0.47

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.43
MAPT P10636 1/20 0.43
KMT2A Q03164 1/20 0.41
MGLL Q99685 2/20 0.40
HTR1F P30939 1/20 0.40
HSD11B1 P28845 2/20 0.40
NPC1 O15118 1/20 0.39
POLB P06746 3/20 0.38
KDM2B Q8NHM5 1/20 0.38
HTR2A P28223 1/20 0.37
HTT P42858 1/20 0.36

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
SCHEMBL5209846 0.92 ALDH1A1 (0.42) ALDH1A1MAPTKMT2AMGLLHTR1F
SCHEMBL5210295 0.85 HSD11B1 (0.48) ALDH1A1MAPTMGLLHTR1FHSD11B1
SCHEMBL5212832 0.85 HTR1F (0.43) ALDH1A1KMT2AMGLLHTR1FHSD11B1
SCHEMBL5212567 0.85 HTR1F (0.43) MGLLHTR1FHSD11B1KDM2BHTR2A
SCHEMBL5208938 0.84 HTR2A (0.44) ALDH1A1MGLLHTR1FHSD11B1KDM2B
SCHEMBL5210425 0.84 HTR1F (0.47) KMT2AHTR1FHSD11B1KDM2B
SCHEMBL5213413 0.84 HTR1F (0.43) MGLLHTR1FHSD11B1KDM2BHTR2A
SCHEMBL5210586 0.84 HTR1F (0.43) KMT2AMGLLHTR1FHSD11B1KDM2B
SCHEMBL5215935 0.83 CHRM4 (0.49) KMT2AMGLLHTR1FHSD11B1KDM2B
SCHEMBL5216037 0.81 HTR1F (0.47) KMT2AHTR1FHSD11B1KDM2B

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 ALDH1A1 1445/4885MAPT 2679/4885KMT2A 3859/4885

“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.