SCHEMBL2054445

SCHEMBL2054445

Cc1ccc([C@@H](O)CBr)cc1[N+](=O)[O-]

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GRM8 O00222 1/20 0.48
GRM6 O15303 1/20 0.48
GRM4 Q14833 1/20 0.48
TSHR P16473 2/20 0.47
ALDH1A1 P00352 5/20 0.47
CYP3A4 P08684 1/20 0.47
RECQL P46063 1/20 0.47
CES2 O00748 1/20 0.43
CES1 P23141 1/20 0.43
PPIA P62937 1/20 0.42
MAPT P10636 2/20 0.41
GAA P10253 1/20 0.41
HTT P42858 1/20 0.41
HSD17B10 Q99714 1/20 0.41
MAPK1 P28482 2/20 0.40
MEN1 O00255 2/20 0.40
KMT2A Q03164 2/20 0.40
NPC1 O15118 1/20 0.40
LMNA P02545 1/20 0.40
RAB9A P51151 1/20 0.40

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
SCHEMBL2756243 0.87 GRM8 (0.53) GRM8GRM6GRM4TSHRALDH1A1
SCHEMBL12348008 0.86 GRM8 (0.49) GRM8GRM6GRM4TSHRALDH1A1
SCHEMBL14997909 0.84 GRM8 (0.48) GRM8GRM6GRM4TSHRALDH1A1
SCHEMBL6741460 0.83 ALDH1A1 (0.45) GRM8GRM6GRM4ALDH1A1CYP3A4
SCHEMBL6746791 0.83 ALDH1A1 (0.45) GRM8GRM6GRM4ALDH1A1CYP3A4
SCHEMBL6745454 0.81 VCAM1 (0.49) GRM8GRM6GRM4ALDH1A1CYP3A4
SCHEMBL27519799 0.81 ALDH1A1 (0.49) GRM8GRM6GRM4ALDH1A1RECQL
SCHEMBL6745105 0.81 VCAM1 (0.49) GRM8GRM6GRM4ALDH1A1CYP3A4
SCHEMBL27519800 0.81 ALDH1A1 (0.49) GRM8GRM6GRM4ALDH1A1RECQL
SCHEMBL4434685 0.80 ALDH1A1 (0.53) GRM8GRM6GRM4TSHRALDH1A1

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-20130060034-A1 ALIPHATIC PYRAZINOYLGUANIDINE SODIUM CHANNEL BLOCKERS WITH BETA AGONIST ACTIVITY JOHNSON MICHAEL ROSS (US) 2013-03-07 US disclosed
US-8163758-B2 Phenyl substituted pyrazinoylguanidine sodium channel blockers possessing beta agonist activity PARION SCIENCES, INC. (US) 2012-04-24 US disclosed
US-20110008268-A1 PHENYL SUBSTITUTED PYRAZINOYLGUANIDINE SODIUM CHANNEL BLOCKERS POSSESSING BETA AGONIST ACTIVITY PARION SCIENCES, INC. (US) 2011-01-13 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-20110008268-A1 PHENYL SUBSTITUTED PYRAZINOYLGUANIDINE SODIUM CHANNEL BLOCKERS POSSESSING BETA AGONIST ACTIVITY CACNA1C, CACNA1B, CACNA1G GRM8 1672/4885GRM6 2449/4885GRM4 1509/4885
US-20130060034-A1 ALIPHATIC PYRAZINOYLGUANIDINE SODIUM CHANNEL BLOCKERS WITH BETA AGONIST ACTIVITY SCNN1G, SCNN1B, TRPV1 GRM8 3303/4885GRM6 4573/4885GRM4 3759/4885

“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.