SCHEMBL5209738

SCHEMBL5209738

CN1CCC(C(=O)c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)CC1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM1A O60341 2/20 0.52
MAOA P21397 2/20 0.52
KMT2A Q03164 4/20 0.51
HTR1F P30939 1/20 0.51
PKM P14618 1/20 0.51
CA12 O43570 1/20 0.48
CA2 P00918 1/20 0.48
CA9 Q16790 1/20 0.48
CASP3 P42574 1/20 0.46
SENP8 Q96LD8 1/20 0.46
SENP7 Q9BQF6 1/20 0.46
SENP6 Q9GZR1 1/20 0.46
NR3C1 P04150 1/20 0.46
HSD17B1 P14061 1/20 0.46
HSD17B2 P37059 1/20 0.46
MEN1 O00255 2/20 0.46
ALDH1A1 P00352 2/20 0.46
KDM4E B2RXH2 1/20 0.46
CYP3A4 P08684 1/20 0.46
HPGD P15428 1/20 0.46

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
SCHEMBL5212691 0.92 KMT2A (0.61) KMT2AHTR1FPKMCASP3SENP8
SCHEMBL5212363 0.87 TCF4 (0.59) KDM1AKMT2AHTR1FMEN1ALDH1A1
SCHEMBL5213124 0.87 HTR1F (0.56) KMT2AHTR1FMEN1ALDH1A1TDP1
SCHEMBL5214543 0.86 ITGA1 (0.58) KMT2AHTR1FPKMHSD17B2MEN1
SCHEMBL5212060 0.86 HTR1F (0.68) KMT2AHTR1FMEN1KDM4ECYP3A4
SCHEMBL5213119 0.86 EGFR (0.57) KMT2AHTR1FMEN1ALDH1A1CYP3A4
SCHEMBL5210843 0.86 ITGA1 (0.58) KMT2AHTR1FMEN1ALDH1A1KDM4E
SCHEMBL5212756 0.85 HTR1F (0.54) KMT2AHTR1FPKMALDH1A1HPGD
SCHEMBL5216484 0.84 TCF4 (0.64) KMT2AHTR1FMEN1ALDH1A1KDM4E
SCHEMBL5212974 0.84 ATIC (0.62) KDM1AKMT2AHTR1FHSD17B1HSD17B2

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 KDM1A 2554/4885MAOA 274/4885KMT2A 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.