SCHEMBL2000140

SCHEMBL2000140

N#Cc1cccc(-c2cccc([N+](=O)[O-])c2F)c1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EIF4E P06730 1/20 0.45
VCAM1 P19320 2/20 0.44
ADRA2C P18825 1/20 0.43
ALDH1A1 P00352 2/20 0.42
TDP1 Q9NUW8 1/20 0.42
FBP1 P09467 3/20 0.41
GABRG2 P18507 1/20 0.40
GABRB3 P28472 1/20 0.40
GABRA5 P31644 1/20 0.40
GABRA3 P34903 1/20 0.40
CYP19A1 P11511 1/20 0.40
CLK4 Q9HAZ1 1/20 0.40
MAOB P27338 2/20 0.39
HPGD P15428 1/20 0.39
S100A4 P26447 1/20 0.38
MAOA P21397 1/20 0.38
PDK2 Q15119 1/20 0.38
PTPN5 P54829 1/20 0.37
MEN1 O00255 1/20 0.37
KMT2A Q03164 1/20 0.37

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
SCHEMBL3463151 0.83 GPR35 (0.50) EIF4EVCAM1ADRA2CALDH1A1TDP1
SCHEMBL1999472 0.78 ALDH1A1 (0.69) ALDH1A1TDP1S100A4MAOAMEN1
SCHEMBL19579269 0.78 CLK4 (0.52) ADRA2CGABRG2GABRB3GABRA5GABRA3
SCHEMBL6797781 0.78 TDP1 (0.46) ALDH1A1TDP1S100A4MAOAMEN1
SCHEMBL2569304 0.77 ADRA2C (0.54) ADRA2CGABRG2GABRB3GABRA5GABRA3
SCHEMBL2650078 0.76 NPC1 (0.45) VCAM1ADRA2CALDH1A1FBP1GABRG2
SCHEMBL7949875 0.76 CLK1 (0.46) EIF4EVCAM1
SCHEMBL28297743 0.75 ALDH1A1 (0.44) VCAM1ALDH1A1TDP1FBP1HPGD
SCHEMBL13482044 0.74 ERN1 (0.51) ALDH1A1TDP1MAOA
Isothiocyanate SCHEMBL29287693 0.74 ALDH1A1 (0.57) ALDH1A1TDP1HPGDS100A4MAOA

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 10 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
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
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
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
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
EP-2029596-A2 2-ALKOXY-3,4,5-TRIHYDROXY-ALKYLAMIDE-BENZOTHIAZEPINES, THE PREPARATION AND USE THEREOF, AND COMPOSITIONS CONTAINING THE SAME Sanofi-Aventis (FR) 2009-03-04 EP disclosed
WO-2007135294-A2 2-ALKOXY-3,4,5-TRIHYDROXY-ALKYLAMIDE-BENZOTHIAZEPINES, THE PREPARATION AND USE THEREOF, AND COMPOSITIONS CONTAINING THE SAME SANOFI-AVENTIS (FR) 2007-11-29 WO disclosed
WO-2007135294-A2 2-ALKOXY-3,4,5-TRIHYDROXY-ALKYLAMIDE-BENZOTHIAZEPINES, THE PREPARATION AND USE THEREOF, AND COMPOSITIONS CONTAINING THE SAME SANOFI-AVENTIS (FR) 2007-11-29 WO 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 EIF4E 4769/4885VCAM1 4152/4885ADRA2C 45/4885

“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.