SCHEMBL5214543

SCHEMBL5214543

CN1CCC(C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)CC1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGA1 P56199 1/20 0.58
HTR1F P30939 2/20 0.53
MAPT P10636 2/20 0.53
SMN1; SMN2 Q16637 2/20 0.53
HSD17B2 P37059 1/20 0.51
POLB P06746 2/20 0.47
CYP1A2 P05177 1/20 0.47
CYP3A4 P08684 1/20 0.47
HTR1A P08908 1/20 0.47
CYP2D6 P10635 1/20 0.47
DRD2 P14416 1/20 0.47
HTR1D P28221 1/20 0.47
HTR1B P28222 1/20 0.47
HTR2A P28223 1/20 0.47
HTR2C P28335 1/20 0.47
HTR1E P28566 1/20 0.47
CYP2C19 P33261 1/20 0.47
HTR7 P34969 1/20 0.47
ADRA1B P35368 1/20 0.47
DRD3 P35462 1/20 0.47

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
SCHEMBL5210387 0.90 HTR1F (0.53) ITGA1HTR1FMAPTSMN1; SMN2HSD17B2
SCHEMBL5212363 0.90 TCF4 (0.59) HTR1FMAPTSMN1; SMN2POLBCYP1A2
SCHEMBL5213124 0.90 HTR1F (0.56) ITGA1HTR1FPOLBHTR6MEN1
SCHEMBL5212060 0.89 HTR1F (0.68) HTR1FMAPTSMN1; SMN2POLBCYP1A2
SCHEMBL5213119 0.89 EGFR (0.57) HTR1FPOLBCYP1A2CYP3A4CYP2D6
SCHEMBL5210843 0.89 ITGA1 (0.58) ITGA1HTR1FMAPTSMN1; SMN2POLB
SCHEMBL5212974 0.87 ATIC (0.62) HTR1FHSD17B2POLBDRD2HTR2A
SCHEMBL5216484 0.87 TCF4 (0.64) HTR1FMAPTSMN1; SMN2MEN1ALDH1A1
SCHEMBL5208596 0.87 HTR1F (0.53) HTR1FMAPTSMN1; SMN2POLBRAB9A
SCHEMBL5209738 0.86 KDM1A (0.52) HTR1FHSD17B2POLBCYP3A4HTR2A

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 7 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
CN-1149195-C 5-HTIF agonists 2004-05-12 CN disclosed
CN-1340045-A 5-HTIF agonists LILLY CO ELI (US) 2002-03-13 CN 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 ITGA1 1035/4885HTR1F 1/4885MAPT 2679/4885

“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.