SCHEMBL732355

SCHEMBL732355

O=C(CCc1cccc([N+](=O)[O-])c1)c1ccccc1

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.63
KMT2A Q03164 4/20 0.63
MEN1 O00255 3/20 0.63
HTT P42858 3/20 0.63
AGTR1 P30556 1/20 0.63
SMN1; SMN2 Q16637 3/20 0.58
HPGD P15428 2/20 0.58
TP53 P04637 1/20 0.55
MAPT P10636 3/20 0.53
TRPV1 Q8NER1 1/20 0.53
CES2 O00748 1/20 0.53
CES1 P23141 1/20 0.53
RAB9A P51151 2/20 0.52
NPC1 O15118 1/20 0.52
TSHR P16473 1/20 0.51
HSP90AA1 P07900 2/20 0.51
NPSR1 Q6W5P4 2/20 0.51
S1PR2 O95136 1/20 0.51
OPRK1 P41145 1/20 0.51
MITF O75030 1/20 0.51

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
SCHEMBL11698130 0.85 TP53 (0.58) ALDH1A1KMT2AMEN1HTTAGTR1
SCHEMBL81066 0.84 FFAR1 (0.66) ALDH1A1KMT2AMEN1HTTAGTR1
SCHEMBL5500374 0.84 TP53 (0.67) ALDH1A1KMT2AMEN1HTTAGTR1
SCHEMBL8871859 0.84 FFAR1 (0.66) ALDH1A1KMT2AMEN1HTTAGTR1
SCHEMBL27290755 0.83 FFAR1 (0.64) ALDH1A1KMT2AMEN1HTTAGTR1
SCHEMBL5738137 0.83 ALDH1A1 (0.58) ALDH1A1KMT2AMEN1HTTAGTR1
Bromide SCHEMBL27898131 0.83 FFAR1 (0.64) ALDH1A1KMT2AMEN1HTTAGTR1
SCHEMBL522192 0.83 ALDH1A1 (0.64) ALDH1A1KMT2AMEN1HTTAGTR1
SCHEMBL28094404 0.83 TRPV1 (0.59) ALDH1A1KMT2AMEN1HTTAGTR1
SCHEMBL27472434 0.81 TRPV1 (0.58) ALDH1A1KMT2AMEN1HTTAGTR1

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 39 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6342201-B1 COMPLEXES WHICH ENRICH ARTERIOSCLEROTIC PLAQUE AND ARE PREFERENTIALLY SUITED FOR NON-INVASIVE DIAGNOSIS OF ARTERIOSCLEROSIS INSTITUT FOR DIAGNOSTIKFORSCHUNG GMBH AN DER FREIEN UNIVERSITAT (DE) 2002-01-29 US claimed
US-20200060995-A1 Substituted Phenethylamines With Serotoninergic And/Or Norepinephrinergic Activity ACADIA PHARMACEUTICALS INC. 2020-02-27 US disclosed
US-20180256517-A1 Substituted Phenethylamines With Serotoninergic And/Or Norepinephrinergic Activity ACADIA PHARMACEUTICALS INC. 2018-09-13 US disclosed
US-20180085327-A1 Substituted Phenethylamines With Serotoninergic And/Or Norepinephrinergic Activity ACADIA PHARMACEUTICALS INC. 2018-03-29 US disclosed
US-20160361275-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY ACADIA PHARMACEUTICALS INC. 2016-12-15 US disclosed
US-20160318847-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY ACADIA PHARMACEUTICALS INC. 2016-11-03 US disclosed
US-9458082-B2 Substituted phenethylamines with serotoninergic and/or norepinephrinergic activity AUSPEX PHARMACEUTICALS, INC. (US) 2016-10-04 US disclosed
EP-2998288-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY Auspex Pharmaceuticals, Inc. (US) 2016-03-23 EP disclosed
EP-1954669-B1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY AUSPEX PHARMACEUTICALS INC (US) 2015-07-08 EP disclosed
US-20140296339-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY ACADIA PHARMACEUTICALS INC. 2014-10-02 US disclosed
US-20070082929-A1 Inhibitors of the gastric H+, K+-atpase with enhanced therapeutic properties AUSPEX PHARMACEUTICALS, INC. 2007-04-12 US disclosed
US-6342201-B1 COMPLEXES WHICH ENRICH ARTERIOSCLEROTIC PLAQUE AND ARE PREFERENTIALLY SUITED FOR NON-INVASIVE DIAGNOSIS OF ARTERIOSCLEROSIS INSTITUT FOR DIAGNOSTIKFORSCHUNG GMBH AN DER FREIEN UNIVERSITAT (DE) 2002-01-29 US disclosed
US-5135940-A Antiallegens, antiinflammatory agents MERCK FROSST CANADA, INC. (CA) 1992-08-04 US disclosed
US-4720505-A Leukotriene antagonists MERCK FROSST CANADA, INC. (CA) 1988-01-19 US disclosed
EP-0252639-A1 Leukotriene antagonists MERCK FROSST CANADA INC. (CA) 1988-01-13 EP disclosed
EP-0106565-B1 LEUKOTRIENE ANTAGONISTS, THEIR PRODUCTION, AND COMPOSITIONS CONTAINING THEM MERCK FROSST CANADA INC. (CA) 1986-09-10 EP disclosed
EP-0104885-B1 LEUKOTRIENE ANTAGONISTS, THEIR PRODUCTION, AND COMPOSITIONS CONTAINING THEM MERCK FROSST CANADA INC. (CA) 1986-06-04 EP disclosed
EP-0156233-A2 Use of leukotriene antagonists for producing cytoprotective pharmaceutical compositions and process for producing cytoprotective pharmaceutical compositions MERCK & CO. INC. (US) 1985-10-02 EP disclosed
EP-0106565-A1 Leukotriene antagonists, their production, and compositions containing them MERCK FROSST CANADA INC. (CA) 1984-04-25 EP disclosed
EP-0104885-A1 Leukotriene antagonists, their production, and compositions containing them MERCK FROSST CANADA INC. (CA) 1984-04-04 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 (7 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-20180256517-A1 Substituted Phenethylamines With Serotoninergic And/Or Norepinephrinergic Activity SLC6A4, HTR4, GPR34 ALDH1A1 3075/4885KMT2A 4413/4885MEN1 757/4885
US-20200060995-A1 Substituted Phenethylamines With Serotoninergic And/Or Norepinephrinergic Activity SLC6A4, HTR4, GPR34 ALDH1A1 3075/4885KMT2A 4413/4885MEN1 757/4885
US-20070082929-A1 Inhibitors of the gastric H+, K+-atpase with enhanced therapeutic properties ATP4A, ATP6V1G1, ATP6V1E1 ALDH1A1 2327/4885KMT2A 3116/4885MEN1 4591/4885
US-20160361275-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY SLC6A4, HTR4, GPR34 ALDH1A1 3075/4885KMT2A 4413/4885MEN1 757/4885
US-20160318847-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY SLC6A4, HTR4, GPR34 ALDH1A1 3075/4885KMT2A 4413/4885MEN1 757/4885
US-20140296339-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY SLC6A4, HTR4, GPR34 ALDH1A1 3075/4885KMT2A 4413/4885MEN1 757/4885
US-20180085327-A1 Substituted Phenethylamines With Serotoninergic And/Or Norepinephrinergic Activity SLC6A4, HTR4, GPR34 ALDH1A1 3075/4885KMT2A 4413/4885MEN1 757/4885

“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.