SCHEMBL3116995

SCHEMBL3116995

CCCCCCCNCCCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.68

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CHRM2 P08172 1/20 0.65
KCNH2 Q12809 2/20 0.62
S1PR1 P21453 5/20 0.54
S1PR3 Q99500 5/20 0.54
S1PR2 O95136 4/20 0.54
S1PR4 O95977 2/20 0.54
MGLL Q99685 1/20 0.52
ALDH1A1 P00352 2/20 0.50
HDAC3 O15379 1/20 0.49
HDAC1 Q13547 1/20 0.49
HDAC2 Q92769 1/20 0.49
HDAC8 Q9BY41 1/20 0.49
SIGMAR1 Q99720 1/20 0.49
TSHR P16473 1/20 0.47

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
SCHEMBL3124265 1.00 CHRM2 (0.65) CHRM2KCNH2S1PR1S1PR3S1PR2
SCHEMBL3122783 1.00 CHRM2 (0.65) CHRM2KCNH2S1PR1S1PR3S1PR2
SCHEMBL11235448 0.97 KCNH2 (0.66) CHRM2KCNH2S1PR1S1PR3S1PR2
SCHEMBL11236700 0.97 KCNH2 (0.66) CHRM2KCNH2S1PR1S1PR3S1PR2
SCHEMBL11233919 0.97 KCNH2 (0.66) CHRM2KCNH2S1PR1S1PR3S1PR2
Hydrochloric Acid SCHEMBL11236309 0.95 KCNH2 (0.64) CHRM2KCNH2S1PR1S1PR3S1PR2
SCHEMBL11238993 0.95 KCNH2 (0.63) CHRM2KCNH2S1PR1S1PR3S1PR2
Hydrochloric Acid SCHEMBL11229997 0.94 KCNH2 (0.62) CHRM2KCNH2S1PR1S1PR3S1PR2
SCHEMBL3118575 0.94 CHRM2 (0.59) CHRM2KCNH2S1PR1S1PR3S1PR2
Hydrochloric Acid SCHEMBL11139285 0.93 CHRM2 (0.63) CHRM2KCNH2S1PR1S1PR3S1PR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8946302-B2 Selective sigma-1 receptor ligands WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2015-02-03 US disclosed
US-8946302-B2 Selective sigma-1 receptor ligands WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2015-02-03 US disclosed
US-8946302-B2 Selective sigma-1 receptor ligands WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2015-02-03 US disclosed
US-20130102571-A1 SELECTIVE SIGMA-1 RECEPTOR LIGANDS WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2013-04-25 US disclosed
US-20130102571-A1 SELECTIVE SIGMA-1 RECEPTOR LIGANDS WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2013-04-25 US disclosed
US-20130102571-A1 SELECTIVE SIGMA-1 RECEPTOR LIGANDS WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2013-04-25 US disclosed
US-8349898-B2 Sigma-1 receptor ligands and methods of use WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2013-01-08 US disclosed
US-8349898-B2 Sigma-1 receptor ligands and methods of use WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2013-01-08 US disclosed
US-8349898-B2 Sigma-1 receptor ligands and methods of use WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2013-01-08 US disclosed
US-20100179111-A1 SIGMA-1 RECEPTOR LIGANDS AND METHODS OF USE WARF - WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2010-07-15 US disclosed
US-20100179111-A1 SIGMA-1 RECEPTOR LIGANDS AND METHODS OF USE WARF - WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2010-07-15 US disclosed
US-20100179111-A1 SIGMA-1 RECEPTOR LIGANDS AND METHODS OF USE WARF - WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2010-07-15 US disclosed
WO-2010059711-A1 SIGMA-1 RECEPTOR LIGANDS AND METHODS OF USE WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2010-05-27 WO disclosed
WO-2010059711-A1 SIGMA-1 RECEPTOR LIGANDS AND METHODS OF USE WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2010-05-27 WO disclosed
US-4336269-A ANTIARRHYTHMIA ELI LILLY AND COMPANY (US) 1982-06-22 US disclosed
US-4277501-A ANTIARRHYTHMIA AGENTS ELI LILLY AND COMPANY (US) 1981-07-07 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-20100179111-A1 SIGMA-1 RECEPTOR LIGANDS AND METHODS OF USE SIGMAR1, OPRL1, OPRK1 CHRM2 160/4885KCNH2 2763/4885S1PR1 117/4885
US-20130102571-A1 SELECTIVE SIGMA-1 RECEPTOR LIGANDS SIGMAR1, OPRL1, OPRK1 CHRM2 167/4885KCNH2 2802/4885S1PR1 115/4885

“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.