SCHEMBL5212230

SCHEMBL5212230

CN1CCC(C(=O)c2cccc(N(C(N)=S)c3ccccc3O)c2)CC1

nearest known ligand 0.50

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HTR1F P30939 4/20 0.42
HSD11B1 P28845 1/20 0.40
KDM2B Q8NHM5 1/20 0.39
MGLL Q99685 5/20 0.38
CHRM4 P08173 2/20 0.38
CHRM5 P08912 2/20 0.38
CHRM1 P11229 2/20 0.38
CHRM3 P20309 2/20 0.38
NPSR1 Q6W5P4 1/20 0.37
ALDH1A1 P00352 1/20 0.36
HPGD P15428 1/20 0.36
HSD17B10 Q99714 1/20 0.36
KCNH2 Q12809 1/20 0.35
HTR2A P28223 1/20 0.35
SLC18A3 Q16572 1/20 0.35

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
SCHEMBL5212567 0.92 HTR1F (0.43) HTR1FHSD11B1KDM2BMGLLCHRM4
SCHEMBL5209061 0.90 HTR1F (0.42) HTR1FHSD11B1KDM2BMGLLCHRM4
SCHEMBL5212187 0.89 HTR1F (0.41) HTR1FHSD11B1KDM2BMGLLCHRM4
SCHEMBL5210091 0.89 HTR1F (0.41) HTR1FHSD11B1KDM2BMGLLCHRM4
SCHEMBL5257807 0.89 HTR1F (0.46) HTR1FHSD11B1KDM2BCHRM4CHRM5
SCHEMBL5209507 0.88 CHRM4 (0.47) HTR1FHSD11B1KDM2BMGLLCHRM4
SCHEMBL5209846 0.85 ALDH1A1 (0.42) HTR1FHSD11B1KDM2BMGLLALDH1A1
Salicylic Acid SCHEMBL5213417 0.85 HTR1F (0.39) HTR1FHSD11B1MGLLCHRM4CHRM5
SCHEMBL5211989 0.84 HTR1F (0.43) HTR1FHSD11B1KDM2BMGLLCHRM4
SCHEMBL5210307 0.84 HTR1F (0.44) HTR1FHSD11B1KDM2BMGLLCHRM4

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 1/4885HSD11B1 1647/4885KDM2B 3248/4885

“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.