SCHEMBL5452057

SCHEMBL5452057

[C-]#[N+]Cc1cccc(F)c1

nearest known ligand 0.54

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 4/20 0.50
IDO1 P14902 2/20 0.48
AGXT P21549 2/20 0.48
MIF P14174 1/20 0.44
ALDH1A1 P00352 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
SLC6A3 Q01959 2/20 0.42
MAOB P27338 4/20 0.41
NPC1 O15118 1/20 0.41
RAB9A P51151 1/20 0.41
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
DRD2 P14416 1/20 0.40
SLC6A4 P31645 1/20 0.40

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
SCHEMBL29951474 1.00 TAAR1 (0.50) TAAR1IDO1AGXTMIFALDH1A1
SCHEMBL407367 0.84 DHFR (0.39) TAAR1ALDH1A1SLC6A3MAOBMEN1
SCHEMBL29950911 0.79 TAAR1 (0.57) TAAR1IDO1AGXTMIFALDH1A1
SCHEMBL29957293 0.77 IDO1 (0.41) IDO1
SCHEMBL168131 0.76
SCHEMBL29953051 0.74 PNMT (0.54) TAAR1IDO1AGXT
SCHEMBL1550703 0.74 TAAR1 (0.50) TAAR1IDO1AGXTSMN1; SMN2MAOB
SCHEMBL2992299 0.74 PNMT (0.54) TAAR1IDO1AGXT
SCHEMBL29951478 0.74 TAAR1 (0.50) TAAR1IDO1AGXTSMN1; SMN2MAOB
SCHEMBL29956498 0.74 TAAR1 (0.50) TAAR1IDO1ALDH1A1MAOBMEN1

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8334315-B2 Substituted aromatic carboxamide and urea derivatives as vanilloid receptor ligands GRUENENTHAL GMBH (DE) 2012-12-18 US disclosed
US-20110003795-A1 Substituted Aromatic Carboxamide and Urea Derivatives as Vanilloid Receptor Ligands GRUENENTHAL GMBH (DE) 2011-01-06 US disclosed
US-20070213359-A1 BICYCLIC-NITROGEN COMPOUNDS AS MODULATORS OF GHRELIN RECEPTOR AND USES THEREOF ACADIA PHARMACEUTICALS INC. (US) 2007-09-13 US disclosed
EP-0195939-B1 IMIDAZODIAZEPINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 1991-06-12 EP disclosed
US-4616010-A ANXIOLYTIC, ANTICONJULSANT, MUSCLE RELAXANT, AND SEDATIVE HOFFMANN-LA ROCHE INC. (US) 1986-10-07 US disclosed
EP-0195939-A2 Imidazodiazepine derivatives F. HOFFMANN-LA ROCHE AG (CH) 1986-10-01 EP 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 (2 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-20110003795-A1 Substituted Aromatic Carboxamide and Urea Derivatives as Vanilloid Receptor Ligands TRPV1, UTS2R, CNR2 TAAR1 194/4885IDO1 2476/4885AGXT 3321/4885
US-20070213359-A1 BICYCLIC-NITROGEN COMPOUNDS AS MODULATORS OF GHRELIN RECEPTOR AND USES THEREOF GIPR, GHSR, GHRHR TAAR1 199/4885IDO1 3073/4885AGXT 2636/4885

“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.