Sugi Predict

Sugi Predict / Compounds / SCHEMBL4072811

SCHEMBL4072811

SCHEMBL4072811

COc1ccnc(OC(F)(F)F)c1C

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 2/20 0.38
▸ RUNX1 Q01196 1/20 0.38
▸ DRD1 P21728 3/20 0.36
▸ GAA P10253 1/20 0.36
▸ IGF1R P08069 1/20 0.36
▸ MEN1 O00255 2/20 0.35
▸ KMT2A Q03164 2/20 0.35
▸ MAPT P10636 1/20 0.35
▸ NPC1 O15118 1/20 0.35
▸ RAB9A P51151 1/20 0.35
▸ TRPA1 O75762 2/20 0.34
▸ CYP1A2 P05177 2/20 0.34
▸ CYP3A4 P08684 2/20 0.34
▸ CYP2D6 P10635 2/20 0.34
▸ CYP2C9 P11712 1/20 0.34
▸ CYP2C19 P33261 1/20 0.34
▸ MAPK1 P28482 1/20 0.34
▸ L3MBTL1 Q9Y468 1/20 0.34
▸ ATP1A1 P05023 1/20 0.33
▸ ATP1B1 P05026 1/20 0.33

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
SCHEMBL5208254 0.89 DRD1 (0.37) RUNX1DRD1
SCHEMBL4082143 0.86 RUNX1 (0.35) ALDH1A1RUNX1DRD1GAAIGF1R
SCHEMBL4072808 0.81 RUNX1 (0.37) ALDH1A1RUNX1GAAIGF1RMEN1
SCHEMBL4074890 0.81 ALDH1A1 (0.44) ALDH1A1DRD1GAAMEN1KMT2A
SCHEMBL4077989 0.76 HPGD (0.49) ALDH1A1DRD1GAAL3MBTL1
SCHEMBL4079859 0.75 ATP4A (0.40) ALDH1A1DRD1GAAMEN1KMT2A
SCHEMBL28718097 0.74 HPGD (0.55) ALDH1A1DRD1GAAMEN1KMT2A
SCHEMBL14048155 0.72 CYP1A2 (0.43) ALDH1A1DRD1GAAMEN1KMT2A
Hydrochloric Acid SCHEMBL28132731 0.71 ALDH1A1 (0.38) ALDH1A1DRD1GAAMEN1KMT2A
SCHEMBL21669646 0.71 HPGD (0.37) RUNX1

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
US-7572918-B2 Prepared in high yield and high purity without the need for isolation of intermediates and chromatographic purification; useful as muscarinic receptor antagonists; 4-{N-[7-(3-(S)-1-carbamoyl-1,1-diphenylmethyl)-pyrrolidin-1-yl)-hept-1-yl]-N-(isopropyl)amino}-1-(4-methoxypyrid-3-ylmethyl)-piperidine THERAVANCE, INC. (US) 2009-08-11 — — US disclosed
US-20080091034-A1 Substituted 4-amino-1-(pyridylmethyl)piperidine and related compounds THERAVANCE, INC. 2008-04-17 — — US disclosed
US-7285564-B2 Substituted 4-amino-1-(pyridylmethyl)piperidine and related compounds THERAVANCE, INC. (US) 2007-10-23 — — US disclosed
EP-1556372-B1 SUBSTITUTED 4-AMINO-1-(PYRIDYLMETHYL) PIPERIDINE AS MUSCARINIC RECEPTOR ANTAGONISTS THERAVANCE INC (US) 2007-05-30 — — EP disclosed
US-20060094878-A1 Process for preparing substituted 4-amino-1-(pyridylmethyl)piperidine and related compounds THERAVANCE, INC. 2006-05-04 — — 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 (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-20060094878-A1 Process for preparing substituted 4-amino-1-(pyridylmethyl)piperidine and related compounds CHRM4, CHRM3, CHRM1 ALDH1A1 1356/4885RUNX1 4525/4885DRD1 190/4885
US-20080091034-A1 Substituted 4-amino-1-(pyridylmethyl)piperidine and related compounds CHRM5, CHRM1, CHRM3 ALDH1A1 807/4885RUNX1 3587/4885DRD1 212/4885

“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.