SCHEMBL3869080

SCHEMBL3869080

CN(C)C(=O)Oc1ccccc1C(CCOc1cccc([N+](=O)[O-])c1)N(C)C(=O)OC(C)(C)C

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 1/20 0.44
CHRNA4 P43681 1/20 0.44
ACHE P22303 1/20 0.42
SLC6A4 P31645 1/20 0.42
AURKA O14965 1/20 0.39
RPS6KB1 P23443 1/20 0.39
MEN1 O00255 3/20 0.38
KMT2A Q03164 3/20 0.38
ALDH1A1 P00352 1/20 0.38
HSP90AB1 P08238 1/20 0.38
GAA P10253 1/20 0.36
ITGB1 P05556 1/20 0.36
ITGA4 P13612 1/20 0.36
NPY5R Q15761 1/20 0.36
MAPT P10636 1/20 0.36
MAPK1 P28482 1/20 0.36
RECQL P46063 1/20 0.36
ALOX5 P09917 1/20 0.36

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
SCHEMBL3867127 0.90 ACHE (0.53) ACHESLC6A4MEN1KMT2AALDH1A1
SCHEMBL3868368 0.86 ACHE (0.52) CHRNB2CHRNA4ACHESLC6A4AURKA
SCHEMBL3874788 0.86 F2 (0.36) ACHE
SCHEMBL3863051 0.82 MAOA (0.38) ACHESLC6A4
SCHEMBL3863979 0.81 ACHE (0.37) CHRNB2CHRNA4ACHESLC6A4
SCHEMBL3865158 0.77 RBP4 (0.41) CHRNB2CHRNA4MEN1KMT2AALDH1A1
SCHEMBL3866066 0.77 TSHR (0.40) CHRNB2CHRNA4
SCHEMBL3867125 0.75 ACHE (0.64) ACHESLC6A4ALDH1A1GAAMAPT
SCHEMBL4169717 0.74 MAPT (0.36) MEN1KMT2AALDH1A1MAPT
Hydrochloric Acid SCHEMBL3870591 0.74 ACHE (0.57) CHRNB2CHRNA4ACHESLC6A4MEN1

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-20090149444-A1 Benzylamine analogues BTG INTERNATIONAL LIMITED (GB) 2009-06-11 US disclosed
US-7514475-B2 Benzylamine analogues BTG INTERNATIONAL LIMITED (GB) 2009-04-07 US disclosed
US-7504437-B2 Benzylamine analogues BTG INTERNATIONAL LIMITED (GB) 2009-03-17 US disclosed
US-7504393-B2 Benzylamine analogues BTG INTERNATIONAL LIMITED (GB) 2009-03-17 US disclosed
US-20080255095-A1 Benzylamine analogues BTG INTERNATIONAL LIMITED (GB) 2008-10-16 US disclosed
EP-1362844-B1 BENZYLAMINE ANALOGUE BTG INT LTD (GB) 2007-12-05 EP disclosed
US-20070037795-A1 2-methyl-1-[2-(4-nitrophenoxy)-ethyl]-1,2,3,4-tetrahydroisoquinolin-6-yl dimethylcarbamate; Acetylcholinesterase inhibitors; selective serotonin reuptake inhibitory; Alzheimer's disease, depression, Huntington's chorea, Pick's disease, tardive dyskinesia, compulsive disorders or panic disorders BTG INTERNATIONAL LIMITED (GB) 2007-02-15 US disclosed
US-20070037793-A1 2-methyl-1-[2-(4-nitrophenoxy)-ethyl]-1,2,3,4-tetrahydroisoquinolin-6-yl dimethylcarbamate; Acetylcholinesterase inhibitors; selective serotonin reuptake inhibitory; Alzheimer's disease, depression, Huntington's chorea, Pick's disease, tardive dyskinesia, compulsive disorders or panic disorders BTG INTERNATIONAL LIMITED (GB) 2007-02-15 US disclosed
US-20040067981-A1 Acetylcholinesterase inhibitor; Alzheimer's diseases, Hubtington disease, antidepressants SANKYO COMPANY, LIMITED (JP) 2004-04-08 US disclosed
EP-1362844-A1 BENZYLAMINE ANALOGUE Sankyo Company, Limited (JP) 2003-11-19 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 (5 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-20070037793-A1 2-methyl-1-[2-(4-nitrophenoxy)-ethyl]-1,2,3,4-tetrahydroisoquinolin-6-yl dimethylcarbamate; Acetylcholinesterase inhibitors; selective serotonin reuptake inhibitory; Alzheimer's disease, depression, Huntington's chorea, Pick's disease, tardive dyskinesia, compulsive disorders or panic disorders CHRNA4, SLC6A4, DRD4 CHRNB2 29/4885CHRNA4 1/4885ACHE 17/4885
US-20070037795-A1 2-methyl-1-[2-(4-nitrophenoxy)-ethyl]-1,2,3,4-tetrahydroisoquinolin-6-yl dimethylcarbamate; Acetylcholinesterase inhibitors; selective serotonin reuptake inhibitory; Alzheimer's disease, depression, Huntington's chorea, Pick's disease, tardive dyskinesia, compulsive disorders or panic disorders SLC6A4, SLC6A3, HTR4 CHRNB2 39/4885CHRNA4 5/4885ACHE 8/4885
US-20040067981-A1 Acetylcholinesterase inhibitor; Alzheimer's diseases, Hubtington disease, antidepressants ACHE, BACE1, CHRNA6 CHRNB2 24/4885CHRNA4 5/4885ACHE 1/4885
US-20090149444-A1 Benzylamine analogues HTR4, DRD4, SLC6A4 CHRNB2 56/4885CHRNA4 7/4885ACHE 24/4885
US-20080255095-A1 Benzylamine analogues NR4A3, NAT1, HRH4 CHRNB2 1165/4885CHRNA4 114/4885ACHE 2202/4885

“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.