SCHEMBL1994816

SCHEMBL1994816

CC(C)(C)C(=O)ON[C@@H](CSc1cccc(F)c1[N+](=O)[O-])C(=O)O

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 7/20 0.36
▸ PPARG P37231 3/20 0.35
▸ PPARA Q07869 3/20 0.35
▸ KDM4E B2RXH2 2/20 0.34
▸ MAPT P10636 1/20 0.34
▸ RECQL P46063 1/20 0.33
▸ GSTP1 P09211 2/20 0.33
▸ GSTM2 P28161 2/20 0.33
▸ GAA P10253 1/20 0.33
▸ ACE P12821 1/20 0.33
▸ AKR1C3 P42330 2/20 0.31
▸ AKR1C2 P52895 2/20 0.31
▸ ITGB2 P05107 1/20 0.31
▸ ICAM1 P05362 1/20 0.31
▸ ITGAL P20701 1/20 0.31
▸ ALB P02768 1/20 0.30
▸ IL2 P60568 1/20 0.30
▸ POLB P06746 1/20 0.30
▸ KMT2A Q03164 1/20 0.30
▸ SCN9A Q15858 1/20 0.30

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
SCHEMBL3157893 0.88 HPGD (0.36) ALDH1A1PPARGPPARAKDM4EMAPT
SCHEMBL2001815 0.84 MAPT (0.35) ALDH1A1PPARGPPARAKDM4EMAPT
SCHEMBL1997049 0.84 ITGB2 (0.34) ALDH1A1PPARGPPARAKDM4EGAA
SCHEMBL12569181 0.83 ALDH1A1 (0.38) ALDH1A1KDM4EMAPTRECQLGSTP1
SCHEMBL1993187 0.74 MTNR1A (0.34) ALDH1A1PPARGPPARAKDM4EMAPT
SCHEMBL1999450 0.74 ALDH1A1 (0.39) ALDH1A1PPARGPPARAKDM4EMAPT
SCHEMBL1999992 0.72 ACE (0.36) ALDH1A1PPARGPPARAGAAACE
SCHEMBL12569192 0.71 HPGD (0.42) ALDH1A1KDM4EMAPTGSTP1GSTM2
SCHEMBL22687231 0.70 PPARA (0.51) ALDH1A1PPARGPPARAGSTP1GSTM2
SCHEMBL22687233 0.70 PPARA (0.51) ALDH1A1PPARGPPARAGSTP1GSTM2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7960373-B2 2-alkoxy-3,4,5-trihydroxyalkylamide-benzothiazepines preparation thereof, compositions containing them and use thereof SANOFI-AVENTIS (FR) 2011-06-14 — — US disclosed
EP-2029596-B1 2-ALKOXY-3,4,5-TRIHYDROXY-ALKYLAMIDE-BENZOTHIAZEPINES, THE PREPARATION AND USE THEREOF, AND COMPOSITIONS CONTAINING THE SAME SANOFI AVENTIS (FR) 2010-02-24 — — EP disclosed
US-20090093459-A1 2-ALKOXY-3,4,5-TRIHYDROXYALKYLAMIDE-BENZOTHIAZEPINES PREPARATION THEREOF, COMPOSITIONS CONTAINING THEM AND USE THEREOF SANOFI-AVENTIS (FR) 2009-04-09 — — 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-20090093459-A1 2-ALKOXY-3,4,5-TRIHYDROXYALKYLAMIDE-BENZOTHIAZEPINES PREPARATION THEREOF, COMPOSITIONS CONTAINING THEM AND USE THEREOF TPH2, CYP4B1, HTR3C ALDH1A1 297/4885PPARG 976/4885PPARA 857/4885

“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.

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